UNITED STATES ENVIRONMENTAL PROTECTION AGENCY

        WASHINGTON D.C.  20460

                                   

                                                                        
                                                                        
                                                                        
                                                                        
                                                                        
                                                                        
       		                                                               
                                           										OFFICE OF CHEMICAL
SAFETY AND 

                       POLLUTION PREVENTION      

  SEQ CHAPTER \h \r 1 							      PC Code: 061402

                                                                        
                 DP Barcodes: D371759, 371764

                                                                        
                 Date: August 30, 2010			

MEMORANDUM

Subject:	Acibenzolar-s-methyl: Ecological Risk Assessment to Support
Proposed New Use on Turf and Use as a Seed Treatment on Cotton 

To:	Tony Kish, Risk Manager

	Janet Whitehurst, Risk Manager Reviewer

Registration Division (7505P)

From:		Robert A. Miller, Environmental Protection Specialist

		Fred Jenkins, Biologist

		Environmental Risk Branch I

Environmental Fate and Effects Division (7507P)

Approved	Brian Anderson, Acting Branch Chief

By		Sujatha Sankula, RAPL

		Environmental Risk Branch I

		Environmental Fate and Effects Division (7507P)

	

Attached is the Environmental Fate and Effects Division (EFED)
ecological risk assessment for two newly proposed uses of the fungicide,
acibenzolar-s-methyl.  This assessment provides a screening level new
use assessment to support the proposed uses of acibenzolar-s-methyl on
turf and as a seed treatment on cotton.

1.	Executive Summary

This ecological risk assessment evaluates the proposed two new uses of
acibenzolar-s-methyl on turf and as a seed treatment on cotton. 

The first proposed registration is for the Section 3 new use of the
Daconil ACTion (EPA Reg. No. 100-XXXX, unassigned)) containing the
active ingredients chlorothalonil (53.94% a.i.) and acibenzolar-s-methyl
(0.11% a.i.) for use on turf (sod farms, golf course turf, lawns around
commercial and industrial buildings, and professional and collegiate
athletic fields).  Chlorothalonil is already registered for the uses
included on the proposed label.  This assessment only evaluates
potential ecological effects from acibenzolar-s-methyl.  Interactive
effects from the combined exposure of chlorothalonil and
acibenzolar-s-methyl are not addressed.  The second proposed Section 3
new use registration is for the new seed treatment product Bion 500FS
(42.0% a.i., EPA Reg. No. 100-XXXX, unassigned) on cotton.  The maximum
total seasonal application rates are 0.14 lbs a.i./acre for turf and
0.0002 lbs a.i./acre for cotton.  

 

Acibenzolar-s-methyl (benzo(1,2,3)thiadiazole-7-carbothioic
acid-S-methyl ester) is a selective, systemic compound that belongs to
the benzothiadiazole class of fungicides for the control of bacterial
and fungal pathogens.  The chemical works systemically to increase
enzymes in the plant, which can degrade fungal and bacterial cell walls.
 The physiological process induced by acibenzolar treatment is achieved
by the triggering of systemic activated resistance (SAR) within plants. 
This natural resistance can be induced biologically whenever a plant is
attacked by low levels of pathogen inoculum.  

Acibenzolar-s-methyl (acibenzolar) degrades rapidly by abiotic and
biotic processes to its principal metabolite, CGA-210007, which is
expected to be similar in toxicity to acibenzolar; therefore, this
ecological exposure assessment addresses both acibenzolar-s-methyl and
CGA-210007.

1.1     Findings of Previous Assessments

The most recent risk assessment for acibenzolar was a Section 3 new use
ecological risk assessment for the registration of cucurbits and onions
(DP Barcode: D351609+, February 12, 2009).  Findings of this risk
assessment indicated that neither the use of acibenzolar nor its major
degradate posed risks to non-target organisms at concern levels.

1.2     Findings of Currently Proposed Uses

Based upon the available data, this current assessment also concludes
that the proposed new uses of acibenzolar on turf and as a cotton seed
treatment are not expected to pose risks to either non-targeted plants
or animals that inhabit terrestrial or aquatic environments at concern
levels to the Agency (Table 1).  

Table 1.  Summary of LOC Exceedences for the Proposed New Uses of 
Acibenzolar Uses on Turf and as a Cotton Seed Treatment

Effect	Taxonomic Group

	Birds	Mammals	Terrest.

Plants	Terrest. Inverts	Fish	Aquatic Inverts	Aquatic Plants

Direct Effect LOC Exceedences	None	None	None	None	None	None	None

Indirect Effect Potential	None	None	None	None	None	None	None



2.	Scope of Assessment

An abbreviated review was conducted by EFED for the following reasons.

No new data have been submitted that affect the environmental fate or
effects conclusions or modeling inputs.

Proposed application rates, intervals, and seasonal loads are less than
previously approved application rates. 

No new exposure methods have been approved for standard risk assessments
since the new chemical assessment was performed in 2009.

3.	Summary of Proposed Uses 

  TC \l3 "2.	Ecological Effects 	

Daconil ACTion (EPA Reg. No. 100-XXXX, unassigned) is a flowable
fungicide proposed to be applied as a ground spray for management of
bacterial and fungal pathogens on turf (sod farms, golf course turf
(fairways, tees and greens), lawns around commercial and industrial
buildings, and professional and collegiate athletic fields).  According
to the proposed label, the maximum seasonal application rate on turf is
0.144 lbs. acibenzolar on golf course greens per season.  The label
allows for a single maximum application of 0.023 lbs. ai of acibenzolar
at a minimum application interval of 14 days.  Applications less than
0.023 lbs ai require a 7 day minimum application interval.  The proposed
label does not specify the maximum number of applications.  

Table 2 summarizes the application rates and methods for the proposed
new uses of  

Daconil ACTion on turf.

Table 2.  Proposed Ground Application of Acibenzolar on Turf

Crop	Single Maximum 

Application Rate

lbs a.i./A	Number of

Applications 1

	Minimum

Application Interval (days)	Maximum Seasonal Application Rate in

lbs a.i./A/season

Sod Farms 	0.023	n/a	7-14	0.026

Turf for

golf courses	Group A Turf:  golf course fairways, lawns around
commercial and industrial buildings, and professional and collegiate
athletic fields	0.023	        n/a	7-14	0.052

	Group B Turf (Golf course tees)	0.023	

n/a	7-14	0.104

	Group B Turf (Golf course greens)	0.023	n/a	7-14	0.144

1 Label does not specify maximum number of applications.  

Bion 500FS (42.0% a.i., EPA Reg. No. 100-XXXX, unassigned) is proposed
for seed treatment on cotton targeting nematodes and early season fungi.
 The maximum application rate of acibenzolar-s-methyl is 0.0009 mg per
seed based on 5,000 seeds per pound.  The calculated application rate
for acibenzolar as a cotton seed treatment is 0.0002 lbs a.i./A. The
calculation for the cotton seed treatment is (0.0009 mg a.i./seed x 5000
seeds / lb = 4.5 mg a.i. / lb seed; 4.5 mg a.i./lb seed x 18 lbs seed /
acre = 81 mg a.i./Acre = 0.0002 lbs a.i./Acre). 18 lbs of seed per acre
was used as a typical seeding rate for cotton.  Because of the very low
application rate of 0.0002 for the cotton seed treatment at the
recommended planting depth of 1.5 inches, potential exposure in surface
water would be much lower than those presented for turf.  Because no LOC
exceedances occurred for turf, the substantially lower application rate
of acibenzolar to cotton seeds are not modeled in this assessment. 

The proposed and registered uses of acibenzolar, the maximum seasonal
application rate and target pests are listed in Table 3. 

Table 3.  Proposed and Registered Uses of Acibenzolar, Maximum Seasonal
Application Rates and Target Pests

Crop	Maximum Seasonal Application Rate (lbs. a.i./A)	Targeted Pests

Proposed Uses

Sod Farms	0.026	Dollar spot, leaf spot, melting-out, brown blight, brown
patch, gray leaf spot, red thread, anthracnose, copper spot, stem rust
(bluegrass), dichondra leaf spot (CA only), gray snow mold, fusarium,
algae

Group A Turf (golf course fairways, lawns around commercial and
industrial buildings, and professional and collegiate athletic fields)
0.052

	Group B Turf: golf course tees	0.104

	Group B Turf: golf course greens)	0.144 

	Cotton (seed treatment)	0.00021	Early season diseases and nematodes

Registered Uses

Cole (brassica crops)	0.125	Black rot and downy mildew

Cucurbits	0.50	Downy mildew, powdery mildew, scab, bacterial fruit
blotch, bacterial leaf spot, angular leaf spot

Fruiting vegetables	0.1875	Bacterial leaf spot, bacterial speck

Leafy Vegetables	0.125	Downy mildew

Onions (dry bulb)	0.125	Downy mildew, iris yellow spot, leaf blight

Spinach	0.07	Downy mildew, white rust

Tobacco (burly and binder, flue-cured and dark)	0.0468	Blue mold

Tomato	0.1875	Bacterial leaf spot, bacterial speck

1 The calculation for the cotton seed treatment is: 0.0009 mg a.i./seed
x 5000 seeds / lb = 4.5 mg a.i. / lb   

   seed; 4.5 mg a.i./lb seed x 18 lbs seed /Acre = 81 mg a.i./Acre =
0.0002 lbs a.i./Acre

Exposure Characterization

4.1     Environmental Fate and Transport Characterization

Laboratory and field studies indicate that acibenzolar-s-methyl does not
have a high potential to leach to ground water nor move to surface water
based on its short resident time in aerobic soil.  The primary pathway
for the degradation of acibenzolar involves cleavage of the thioester to
form the carboxylic acid derivative 1,2,3-Benzothiadiazole-7-carboxylic
acid, (CGA 210007).  CGA-210007 has a longer soil residence time, lower
Freundlich Kd adsorption values, and is more soluble than its parent,
thereby exhibiting greater potential than the parent for lateral and/or
vertical movement after application.  The environmental fate and
transport properties of acibenzolar-s-methyl and CGA-210007 are listed
in Table 4. 

Table 4.  Environmental Fate and Transport Properties of
Acibenzolar-s-methyl and CGA-210007

Parameter	Value	Reference

Acibenzolar-s-methyl

Chemical Name	benzo(1,2,3)thiadiazole-7-carbothioic acid-s-methyl ester
MRID 2038993

Molecular Formula	C8H6N2OS2	MRID 2038993

Molecular Weight	210.3 g/mol	MRID 2038993

Melting Point	132.9oC	MRID 2038993

Vapor pressure (25°C)	3.5 x 10-6 mm Hg @ 25oC	MRID 2038993

Henry’s Constant	1.26 x 10-7 atm m3 mole-1

	Solubility (pH 6, 20oC)	7.7 mg/L	MRID 2038993

Hydrolysis  (t1/2)	Stable	MRID 44014252

Aqueous Photolysis  (t1/2)	0.025 days at pH 7	MRID 44537034

Soil Photolysis (t1/2)	1.0 days	MRID 44537035

Aerobic Soil Metabolism  (t1/2)	0.22 days	MRID 44014253

MRID 44537036

Aerobic Aquatic Metabolism  (t1/2) 	0.63 days	MRID 44537038

Anaerobic Soil Metabolism (t1/2) 	N/A	Not required

Anaerobic Aquatic Metabolism  (t1/2)	3.98 days	MRID 44537037

Koc (median)	1893 ml/g	MRID 44014254

CGA-210007

Chemical Name	1,2,3-Benzothiadiazole-7-carboxylic acid	Product Chemistry

Molecular formula	C7H4N2O2S1	Product Chemistry

Molecular weight	180.2 g/mol	Product Chemistry

Vapor pressure (20/25°C)	2.73x 10-7  torr	EPI Suite

Henry’s Law Constant	3.42 x 10-11	EPI Suite

Solubility (pH 6, 20oC)	225 mg/L	MRID 44537042

Koc	138 ml/g (mean)	MRID 44537042

Hydrolysis	0 (Assumed stable)	No data

Aqueous Photolysis  (t1/2)	0 (Assumed stable)	No data

Aerobic Soil Metabolism  (t1/2)	16.5 days 	MRID 44114253

Anaerobic Aquatic Metabolism  (t1/2)	0 days (stable)	No data



4.2     Degradation

The aerobic soil metabolism (MRID # 44014253) and anaerobic aquatic
metabolism (MRID #44537037) half lives are 5.3 hours and 4.0 days,
respectively.  The major degradate from the hydrolysis of the ester to
the acid in the aerobic soil study is CGA-210007 (maximum of 82.57%). 
The calculated half-life of CGA-210007 in the aerobic soil study is 16.5
days.  Anaerobic soil metabolism studies were not required. 

In the anaerobic aquatic study acibenzolar displayed a biphasic pattern
of decline (4 days followed by 95 days)(MRID #44537037).  CGA-210007
reached a maximum average sum of 90.89% of the total dose after one year
of incubation.  Under anaerobic conditions in water, CGA 210007 showed
very little degradation by the end of the study (day 360).  

The major routes of degradation include aqueous photolysis (T1/2 = 0.6
hrs, MRID # 44537034) and photo degradation on soil (T1/2 = 1.0 days,
MRID # 44537035).  Acibenzolar-s-methyl is stable to hydrolysis (MRID
#44014252).  The hydrolysis studies authors extrapolated the half-life
to be 23.1 weeks which is well beyond the duration of the 30 day study;
therefore acibenzolar is considered stable to hydrolysis.  The major
degradate observed in the hydrolysis study was CGA- 210007  (up to
100%).  In the soil photolysis study CGA 210007 was the major degradate
observed (maximum of 60.2%).  Considerably lesser amounts of CGA 210007
were found in the photolysis in water study (8.4 percent).  The major
degradate in the photolysis in water study was CO2 (>33 percent).  

Based on limited data regarding the environmental fate of CGA 210007, it
is uncertain whether this chemical is susceptible to hydrolysis,
photolysis, or aerobic aquatic metabolism although in the hydrolysis
study decline of the CGA 210007 was minimal.  Because degradation by
these processes was assumed not to occur (assumed stable in the modeling
runs), the resulting environmental concentrations may be overestimates.

4.3     Mobility

Adsorption and terrestrial field studies indicate that acibenzolar is
not expected to move below the top 3 inches.  Acibenzolar’s Koc values
range from 492 – 3288; therefore, it is expected to readily sorb to
the soil matrix thus reducing the potential for leaching.  Although
acibenzolar would sorb to soils and sediments, degradation is the
principal impediment to leaching.  

The major degradate, CGA 210007, is more mobile and if it reaches depths
below which aerobic metabolism is likely, may be found in groundwater
due to its substantially longer half-life under anaerobic conditions. 
CGA 210007 showed very little degradation by the end of the 360 day
anaerobic metabolism study.  Based on the batch equilibrium and aged
soil column leaching studies, CGA 210007 has longer resident field times
than the parent (aerobic soil half-life at 16.5 days) and is considered
moderately mobile (Koc = 138 mg/L, mean) under the FAO classification
system. 

 

4.4     Bioconcentration

The maximum BCF for Acibenzolar was 199x in the viscera (118X whole
fish, 48X fillet) reaching steady-state very rapidly (approximately 3
days).  Depuration was rapid with less than 10 percent of the steady
state value reached at day 28.  Therefore, acibenzolar-s-methyl is not
considered highly bioaccumulative. 

4.5     Terrestrial Exposures

	

Exposures to terrestrial plants and animals were modeled by TERRPLANT
(Version 1.2.2.2) and TREX (Version 1.4.1), respectively.  Inputs for
TREX included the maximum seasonal application rates and intervals from
Table 5, EFED’s default foliar dissipation half-life of 35 days, which
was employed in the absence of foliar dissipation data. Inputs for
TERRPLANT included the maximum seasonal application rates from Table 3
and its water solubility (7.7 mg/L) and drift fraction (1%) data as
listed in Table 11.  



Half-life	35*

Application Interval	0

Maximum # Apps./Year	1

Length of Simulation	1 year

Note: * This value represents EFED’s default foliar half-life value in
substitution for the absence of foliar dissipation data for acibenzolar.
 

Table 6.  TERRPLANT Input Parameters Used to Derive EECs.

Input Parameter	Daconil ACTion Proposed Application to Turf

Application Rate	0.144 lb. a.i./acre (maximum seasonal application
rate)*

Incorporation	1 (default value)

Runoff Fraction	0.01

Drift Fraction	(Ground application),



Tables 7 and 8 provide the estimated terrestrial animal and plant
exposure values, respectively, based on the proposed maximum proposed
use rate for all the proposed uses.  

Table 7.  Terrestrial Animal Exposure Values Calculated by TREX Model
Version 1.4.1 Based on the Maximum Proposed Use Rate (10 application at
0.014 lbs a.i./Acre, 14-day application interval).

         Food Item	Daconil ACTion proposed application to turf
Dietary-based Kenaga EECs (ppm)

Short Grass 	13.47

Tall Grass 	6.18

Broadleaf plants/sm Insects	7.58

Fruits/pods/seeds/lg insects	0.84



Table 8.  Terrestrial Plant Exposure Values Calculated By the TERRPLANT
Model Version 1.2.2.2 Based on the Maximum Proposed Use Rate.

Description	Daconil ACTion proposed application to turf Plant EEC

values (lbs a.i./acre)

Runoff to dry areas	0.0014

Runoff to semi-aquatic areas	0.014

Spray drift	0.007

Total for dry areas	0.0084

Total for semi-aquatic areas	0.021



5.     Aquatic Exposure Assessment

5.1     Monitoring

Monitoring data were not readily available from the U. S. Geological
Survey National Water Quality Assessment Data Warehouse and other
sources at the time of the assessment.  Therefore, this aquatic exposure
assessment is based on the model predicted environmental concentrations.
 

5.2     Modeling Estimates

Estimated Environmental Concentrations (EECs) for aquatic ecosystems
assessments were estimated based on EFED’s Tier II aquatic models:
PRZM (Pesticide Root Zone Model) and EXAMS (EXposure Analysis Modeling
System).  PRZM is used to simulate pesticide transport as a result of
runoff and erosion from a 10-ha agricultural field and EXAMS considers
the environmental fate and transport of pesticides and predicts EECs in
an adjacent small water body (10,000-m2 pond, 2 m deep with no outlet),
with the assumption that the small field is cropped at 100%.  The model
is designed to estimate pesticide concentrations found in water at the
edge of the treated field.  As such, it provides high-end values of the
pesticide concentrations that might be found in ecologically sensitive
environments following pesticide application.  The linked PRZM-EXAMS
modeling system considers multi-year simulations addressing runoff and
spray drift from multiple applications.  The location of the field is
specific to the crop being simulated using site-specific information on
the soils, weather, cropping, and management factors associated with the
scenario.  The crop/location scenario is intended to represent a
high-end exposure site on which the crop is normally grown. Based on
historical rainfall patterns, the small water body receives multiple
runoff events during the years simulated.  Calculations are carried out
with the linkage program shell - PE5V01.pl - which incorporates the
standard scenarios developed by EFED. Additional information on these
models can be found at:   HYPERLINK
"http://www.epa.gov/oppefed1/models/water/index.htm" 
http://www.epa.gov/oppefed1/models/ 

water/index.htm. The input parameters used in this assessment were
selected from the environmental fate data submitted by the registrant
and in accordance with US EPA-OPP EFED water model parameter selection
guidelines, Guidance for Selecting Input Parameters in Modeling the
Environmental Fate and Transport of Pesticides, Version 2.1, October 22,
2009. 

The standard scenarios were developed by EFED to represent nationwide
crop coverage and high-end vulnerable sites to run-off and erosion and
therefore pesticide transport.    SEQ CHAPTER \h \r 1 The crop/region
specificity of the scenarios may require that several regional scenarios
be run for a given crop depending on the need to capture the most
conservative set of results based on the differences in precipitation
and soil characteristics.  The CA, FL and PA turf scenarios were used in
the PRZM/EXAMS for modeling proposed turf uses.  The crop scenarios and
their applications dates are shown in Table 9.  The initial application
dates were selected during wet and warm periods when fungal outbreaks
often occur.  There is uncertainty in selecting application dates for
acibenzolar use on turf because of the numerous types of fungi
acibenzolar targets and the various times and conditions that result in
a fungal outbreak.  

Table 9.  PRZM/EXAMS Aquatic Modeling Scenarios and Initial Application
Dates for Proposed Acibenzolar-s-methyl Uses on Turf

PRZM Crop Scenario	Initial Application Date

CA Turf	03/21

FL Turf	08/20

PA Turf	07/01



The label specifies application rates for four turf groups: Sod Farms,
Group A Turf (golf course fairways, lawns around commercial and
industrial buildings, and professional and collegiate athletic fields),
Group B Turf (golf course tees and greens).  The maximum single
application rate for each of the turf groups is 0.023 lbs a.i./A at 14
day intervals.  

Applications less than 0.023 lbs ai require a 7 day minimum application
interval.  The proposed label does not specify the maximum number of
applications. The number of applications for each of the turf groupings
is assumed for modeling purposes only.  

The proposed Daconil ACTion label does not specify the maximum number of
applications.  The modeled application rates, application intervals,
number of applications and maximum seasonal application for each of the
four turf groups are displayed in Table 10.

Table 10.  Acibenzolar-S-methyl Modeled Use for Sod Farms, Golf Courses
Turf, Lawns around Commercial and Industrial Buildings, and Professional
and Collegiate Athletic Fields 

Crop	Applications

(lbs a.i./A)	Minimum Application

Interval

(days)	Number of

Applications

Modeled 1

	Maximum Seasonal Application

(lbs a.i./A)

Daconil ACTion Label

Sod Farms	1st app. 0.0232	14	2	0.026

	2nd app. 0.003	--



Group A Turf (Golf course fairways, lawns around commercial and
industrial buildings, and professional and collegiate athletic fields)
1st app. 0.0232

	14

	3	0.052

	2nd app. 0.0145

	7





	3rd app. 0.0145

	--





Group B Turf (Golf course tees)	1st app. 0.0232

	14

	7	0.104

	2nd app. 0.0145

	14



	Apps. 3-7 0.0133	7



Group B Turf (Golf course greens)	1st app. 0.0232	14	10	0.144

	2nd app. 0.0145	14



	Apps 3-10. 0.0131	7



1 The Daconil ACTion turf label does not specify the maximum number of
applications; therefore, the 

   number of applications modeled are assumed.  The higher the maximum
seasonal application rate the 

   greater the number of applications in PRZM/EXAMS 

   modeling.  

2  Single maximum allowable application per season.

The application rates for CGA-210007 were determined by dividing the
molecular weight of CGA-210007 (180.2 g/mol) by the molecular weight of
acibenzolar-s-methyl (210.3 g/mol)) and then multiplying the quotient
(0.857) by the highest formation rate of CGA-210007 in any of the
guideline studies for the parent.  Since the highest formation of CGA
210007 is 100% in the hydrolysis study the quotient is multiplied by 1
to determine application rates for CGA 210007.  Since CGA-210007 is a
degradation product, CAM 1 was used to simulate a surface applied
chemical.  A spray drift value of 0.0 was inputted into PRZM/EXAMX since
it is a degradation product.  Input parameters used in PRZM/EXAMS
modeling of acibenzolar-s-methyl and CGA-210007 are shown in Table 11. 
EPI Suite was employed to calculate the vapor pressure and Henry’s Law
constant for CGA 210007. The EPI Suite output file is located in
Appendix C.

Table 11.  PRZM/EXAMS Input Parameters for Acibenzolar-s-methyl and
CGA-210007. 

Parameter	Value	Reference

Acibenzolar-s-methyl

Molecular Weight	210.3 g/mol	MRID 2038993

Vapor pressure (20/25°C)	3.5 x 10-6 torr	MRID 2038993

Solubility (pH 6, 20oC)	7.7 mg/L @ 25 oC	MRID 2038993

Henry’s Law Constant 	1.26 e-7 m3/mol	MRID 2038993

Koc	1893 ml/g (mean)	MRID 44014254

CAM	2	Linear foliar based on crop canopy (PRZM/EXAMS guidelines)

Spray drift 	Ground: 0.01	PRZM/EXAMS Guidance

Hydrolysis  (t1/2)	Stable at pH 7	MRID 44014252

Aqueous Photolysis  (t1/2)	0.025 days at pH 7	MRID 44537034

Aerobic Soil Metabolism  (t1/2)	0.66 days (0.22 days x 3, PRZM/EXAMS
guidelines)	MRID 44014253

MRID 44537036

Aerobic Aquatic Metabolism  (t1/2) 	0.63 days (0.63 x 3, PRZM/EXAMS
guidelines)  	MRID 44537038

Anaerobic Aquatic Metabolism  (t1/2)	11.94  (3.98 days x 3, PRZM/EXAMS
guidelines)	MRID 44537037

CGA-210007

Molecular Weight	180.2 g/mol	Product Chemistry

Vapor pressure (20/25°C)	2.73 e-7 torr	EPI Suite

Solubility (pH 6, 20oC)	225 mg/L	MRID 44537042

Henry’s Law Constant	3.42e-11 	EPI Suite

Koc	138 ml/g (mean)	MRID 44537042

CAM	1	CGA-210007 is a metabolite, so it is assumed to be applied
directly to the soil. 

Spray drift 	0.0	Degradation product, no spray drift

Hydrolysis	0 (stable)	No data

Aqueous Photolysis  (t1/2)	0 (stable)	No data

Aerobic Soil Metabolism  (t1/2)	49.5 days (16.5 x 3, PRZM/EXAMS
guidelines)	MRID 44114253

Aerobic Aquatic Metabolism  (t1/2) 	99 days (aerobic soil half-life days
x  2), PRZM/EXAMS guidelines)	PRZM/EXAMS guidelines

Anaerobic Aquatic Metabolism  (t1/2)	0 days (stable)	No data



The results for the three modeled crop turf scenarios are presented in
Table 12.  Peak EEC values were used to determine acute risks.  The
21-day average EEC values were used to determine chronic risks to
aquatic invertebrates.  The 60-day average EEC values were used to
determine chronic risks to fish. Example PRZM/EXAMS output are presented
in Appendix B. 

Table 12.  PRZM/EXAMS EECs  for Acibenzolar and CGA-210007 (µg/L) on
Turf 

Crop Scenario

	Peak EEC	21 day average 	60 day average

	Aciben-zolar 	CGA-210007	Aciben-zolar 	CGA-210007	Aciben-zolar 
CGA-210007

Daconil ACTion Label (Ground Spray)

Sod Grass

CA Turf	0.01	0.05	0.002	0.05	0.001	0.05

FL Turf	0.01	0.05	0.001	0.05	0.001	0.04

PA Turf	0.01	0.07	0.002	0.06	0.001	0.06

Group A Turf: Golf Course Fairways, Lawns around Commercial and
Industrial Buildings, and Professional and Collegiate Athletic Fields

CA Turf	0.01	0.07	0.003	0.07	0.002	0.06

FL Turf	0.01	0.12	0.002	0.12	0.001	0.11

PA Turf	0.01	0.13	0.002	0.12	0.001	0.11

Group B Turf: Tees

CA Turf	0.01	0.07	0.003	0.07	0.003	0.07

FL Turf	0.03	0.24	0.004	0.22	0.003	0.19

PA Turf	0.03	0.28	0.003	0.27	0.003	0.25

Group B Turf: Greens

CA Turf	0.01	0.07	0.003	0.07	0.003	0.07

FL Turf	0.04	0.33	0.005	0.31	0.003	0.29

PA Turf	0.04	0.49	0.006	0.46	0.003	0.42



6.     Ecological Effects Summary

Tables 13, 14 and 15 present the effects measurement endpoints used in
the risk assessment for acibenzolar and CGA-210007.  A more detailed
description of the toxicity data can be found in the previously
conducted assessment, DP Barcode: D351609 dated February 12, 2009.  

Table 13.  Summary of Acute and Chronic Aquatic Toxicity Data Using
Acibenzolar



Species	Acute Toxicity	Chronic Toxicity

	96-hr LC50/ EC 50

	48-hr EC50 /LC50

	Acute Toxi-city Classification

	MRID No. and Study Classification	NOAEC 

	Affected

Endpoints

(MRID)	MRID and Study Classification

Rainbow Trout

(Oncorhynchus mykiss)	0.88 mg a.i./L	-------	Highly toxic

	44537013;

Acceptable 	0.026 mg a.i./L	Growth (wet/dry weight)	MRID 44537019

(Acceptable)

Water flea

(Daphnia magna)

 	-------	2.9 mg a.i./L	Moder-ately toxic	44537014;

Acceptable 	0.048 mg a.i./L	length and dry weight	MRID 44537020

(Acceptable)

Sheepshead minnow

(Cyprinodon variegates) 	1.7 mg a.i./L	-------	Moder-ately toxic 
44537016;

Acceptable	-------	-------	-------

Eastern oyster

(Crassostrea virginica) 	0.59 mg a.i./L	-------	Highly toxic 	44537017;

Acceptable	-------	-------	-------

Mysid shrimp

(Americamysis bahia) 	0.88 mg a.i./L	-------	Highly toxic

 	MRID 44537018; Acceptable	-------	-------	-------

Duckweed (Lemna gibba)	0.312 mg a.i./L	-------	-------	MRID 44537032;

Acceptable	0.0192 mg a.i./L	-------	-------

FW Algae (Selenastrum capricornutum)	3.3 mg a.i./L	-------	-------
-------	1.3 mg a.i./L	-------	-------

 

Table 14. CGA-210007 Most Sensitive Values for Aquatic Organisms



Species	Acute Toxicity	Chronic Toxicity

	96-hr LC50/ EC 50

	48-hr EC50 /LC50

	Acute Toxicity Classification

	MRID no. and Study Classification	NOAEC 

	Affected

Endpoints

(MRID)	MRID and Study Classification

Rainbow Trout

(Oncorhynchus mykiss)	LC50 > 100 mg a.i./L	-------	Highly toxic

	MRID 44537012

;Supplemental	-------	-------	-------

Water flea

(Daphnia magna)

 	-------	10.3 mg a.i./L

	Moderately toxic	44537015

Acceptable	-------	-------	-------

FW Algae (Selenastrum capricornutum)	-------	80.1 mg a.i./L	-------
44537031

Acceptable	-------	-------	-------



Table 15.  Summary of Acute and Chronic Toxicity Data for Terrestrial
Organisms Exposed to Acibenzolar



Species	Acute Toxicity	Chronic Toxicity

	Acute Oral

LD50

	Acute Oral

Toxicity Classification; MRID	Subacute Dietary 5-day

LC50

	Subacute Dietary Classification; MRID	NOAEC / LOAEC

	Affected

Endpoints

(MRID)

Bobwhite quail 

	>2000 mg/kg- bw	Practically nontoxic;

445337005 (Acceptable study)	> 5000 mg/kg-diet	Practically nontoxic;
44537006	600/1000 mg/kg-diet	NOEAC was based on a significant reduction
in 14-day-old survivor weights and the percentage of 14-day-old
hatchling survivors per normal hatchlings at the 1000 ppm level when
compared to the control.

Mallard duck



Practically nontoxic; 445337004 (Acceptable study)

Practically nontoxic; 44537008	Not determined/1000 mg/kg-diet	Not
applicable since the NOAEC was not determined 

Laboratory  rat

	> 5000 mg/kg- bw	Practically nontoxic; 44537007 (Acceptable study)
-------	-------	-------	-------

Honey bee

	> 100 µg/bee (acute oral); > 128 µg/bee (acute contact)	Practically
nontoxic;

44537033

(Acceptable study) 	-------	-------	-------	-------

Terrestrial Plants	Seedling emergence: None of the ten species exposed
to the rate (105g a.i./ha or 0.094 lb a.i./A) of CGA-245704 were
affected by 25% or greater when compared to the pooled formulation blank
control and negative control for each measured parameter; MRID 44537028;
Acceptable study 

Vegetative vigor: None of the ten species exposed to the rate (105g
a.i./ha or 0.094 lb a.i./A) of CGA-245704 were affected by 25% or
greater when compared to the pooled formulation blank control and
negative control for each measured parameter; MRID 44537029; Acceptable
study



7.     Ecological Risks Summary

7.1     Risk to Aquatic Plants and Animals

The acute and chronic RQ values for aquatic plants and animals are well
below the LOC (10 to 1666 times lower than the LOCs; Appendix A).  Thus,
acibenzolar risks to aquatic plants and animals are lower than concern
levels.

7.2     Risk to birds and mammals 

The avian acute toxicity data indicates that there were no mortalities
or sub-lethal effects at the limit doses for acibenzolar.  Thus,
standard avian RQ values for acute, sub-acute, and chronic exposures
were not calculated in the Ecological Risk Summary section of this
assessment.  This is because EFED presumes that there are not LOC
exceedances for birds based on the results of the acibenzolar avian
acute toxicity test and the low proposed application rates.  However,
chronic RQs were calculated based on the most sensitive avian chronic
toxicity NOAEC of 600 ppm and the highest proposed use rate (which was
for turf at 10 applications of 0.0144 lbs a.i./acre).  The highest
chronic RQ value calculated was 0.02.   Based on these RQ values, there
are no chronic risks to birds that exceed the Agency’s LOC. 

Because there were no mortalities or sub-lethal effects at the highest
treatment levels tested in the acute rat study submitted, standard RQ
values for acute exposure were not calculated in the Risk
Characterization section of this assessment.  This is because EFED
presumes that risk to mammals does not exceed the LOC based on the
results of the acibenzolar mammalian acute toxicity test and the low
proposed application rates.  However, chronic RQs were calculated based
on the most sensitive mammalian chronic toxicity NOEAC of 200 mg/kg/body
(which was for turf at 10 applications of 0.0145 lbs a.i./acre).  The
highest RQ value calculated was 0.07.  The RQ values demonstrate that
there is no chronic risk to mammals that exceed the LOC.  

7.3     Risks to Terrestrial Plants 

Tier I seedling emergence and vegetative vigor studies demonstrated that
none of the ten species exposed to the rate of 0.094 lb a.i./A of
acibenzolar (which is higher that the highest proposed use rate
evaluated in this assessment) were affected by 25% or greater when
compared to the study controls for each measured parameter.  Therefore,
acibenzolar is not considered a risk to listed or non-listed terrestrial
plants at the highest proposed use rates at concern levels of the
Agency.  Thus, acibenzolar terrestrial plant RQs were not calculated due
to this presumed lack of risk to non-target terrestrial plants.   

7.4     Summary of Potential Effects to Non-target Insects

Acibenzolar was classified as practically non-toxic based on the acute
contact honey bee study (LD50>100 µg/bee).  Therefore, pollinator
protection label language is not required.

8.     Endocrine Disruption Potential

Acibenzolar does not appear to have significant reproductive and
developmental effects in tested organisms which may be a result of
disruption of the endocrine system.  However, until such time as the
Agency determines that either the parent chemical or any of these
degradates have the potential to be an endocrine disruptor, this risk
assessment has not included an evaluation of the relative risk of
acibenzolar, degradates for endocrine disruption and as such is a source
of uncertainty in this assessment.

9.     Threatened and Endangered Species (Listed Species) Concern  TC
\l2 "C.	Threatened and Endangered Species (Listed Species) Concern s

Based on available screening level information for the proposed uses of
acibenzolar, acute and chronic LOCs for threatened and endangered
species are not exceeded for freshwater fish and invertebrates;
estuarine/marine fish and estuarine marine invertebrates, mollusks,
aquatic plants, terrestrial mammals, insects, birds, and plants.

Table 1. Acibenzolar, parent, aquatic risk quotient calculations based
use on the maximum proposed use rates on turf

Sod Grass

Scenario	Peak average	21 day average	60 day average	FW Acute Fish RQ 	FW
Fish Chronic RQ 	FW Invertebrate Acute RQ 	FW Invertebrate Chronic RQ 
Vascular Aquatic Plant RQ	Aquatic Nonvascular Plant RQ

CA Turf	0.01	0.001	0.001	

1.14E-05	0.038	3.448E-06	2.083E-05	3.205E-05	3.03E-06

FL Turf	0.01	0.001	0.0003	1.14E-05	0.038	3.448E-06	2.083E-05	3.205E-05
3.03E-06

PA Turf	0.01	0.001	0.0003	1.14E-05	0.038	3.448E-06	2.083E-05	3.205E-05
3.03E-06

Group A Turf

Scenario	Peak annual	21 day	60 day	FW Acute Fish RQ 	FW Fish Chronic RQ 
FW Invertebrate Acute RQ 	FW Invertebrate Chronic RQ 	Vascular Aquatic
Plant RQ	Aquatic Nonvascular Plant RQ

CA Turf	0.01	0.002	0.001	1.14E-05	0.077	3.448E-06	4.167E-05	3.205E-05
3.03E-06

FL Turf	0.01	0.001	0.001	1.14E-05	0.038	3.448E-06	2.083E-05	3.205E-05
3.03E-06

PA Turf	0.01	0.001	0.001	1.134E-05	0.038	3.448E-06	2.083E-05	3.205E-05
3.03E-06

Group B Turf: Tees

	Peak average	21 day average	60 day average	FW Acute Fish RQ	FW Fish
Chronic RQ 	FW Invertebrate Acute RQ 	FW Invertebrate Chronic RQ 
Vascular Aquatic Plant RQ	Aquatic Nonvascular Plant RQ

CA Turf	0.01	0.002	0.002	1.14E-05	0.077	3.448E-06	4.167E-05	3.205E-05
3.03E-06

FL Turf	0.03	0.002	0.001	3.4E-05	0.077	1.034E-05	4.167E-05	9.615E-05
9.09E-06

PA Turf	0.02	0.002	0.001	2.27E-05	0.115	6.897E-06	4.167E-05	6.410E-05
6.06E-06

Group B Turf: Greens

CA Turf	1.13636E-05	7.69231E-08	3.44828E-06	4.177E-05	3.20513E-05
3.0303E-06	1.13636E-05	7.692E-08	3.448E-06

FL Turf	4.54545E-05	7.69231E-08	1.37931E-05	0.0000625	0.000128205
1.2121E-05	4.54545E-05	7.692E-08	1.389E-05

Appendix A – Risk Quotients

Table 2. Acibenzolar degradate,  CGA-210007 (µg/L),  aquatic risk
quotient calculations  based use on the maximum proposed use rates on
turf

Sod Grass

Scenario	Peak average	21 day average	60 day average	FW Invertebrate
Acute RQ 	FW Invertebrate Chronic RQ 	Aquatic Nonvascular Plant RQ

CA Turf	0.06	0.06	0.05	2.069E-05	0.001	7.490E-07

FL Turf	0.05	0.05	0.04	1.724E-05	0.001	6.242E-07

PA Turf	0.07	0.06	0.05	2.413E-05	0.001	8.739E-07

Group A Turf

Scenario	Peak annual	21 day	60 day	FW Invertebrate Acute RQ 	FW
Invertebrate Chronic RQ 	Aquatic Nonvascular Plant RQ

CA Turf	0.08	0.07	0.07	2.758E-05	0.0015	9.987E-07

FL Turf	0.12	0.12	0.11	4.138E-05	0.003	1.498E-06

PA Turf	0.12	0.11	0.1	4.138E-05	0.002	1.498E-06

Group B Turf: Tees

	Peak average	21 day average	60 day average	FW Invertebrate Acute RQ 	FW
Invertebrate Chronic RQ 	Aquatic Nonvascular Plant RQ

CA Turf	0.08	0.08	0.07	2.75862E-05	0.0017	9.987E-07

FL Turf	0.24	0.22	0.19	8.27586E-05	0.0046	2.996E-06

PA Turf	0.28	0.26	0.25	9.65517E-05	0.00542	3.496E-06

Group B Turf: Greens

	Peak average	21 day average	60 day average	FW Invertebrate Acute RQ 	FW
Invertebrate Chronic RQ 	Aquatic Nonvascular Plant RQ

CA Turf	0.08	0.08	0.08	2.76E-05	0.002	9.988E-07

FL Turf	0.32	0.31	0.29	0.0001	0.006	3.995E-06

PA Turf	0.47	0.44	0.41	0.0001	0.009	5.868



Table 3. Avian Chronic Risk Quotient Calculations based use on the
maximum proposed use rate on turf

Dietary-based RQs  (Dietary-based EEC/LC50 or NOAEC)	RQs





Chronic

Short Grass 	0.06

Tall Grass 	0.03

Broadleaf plants/sm Insects	0.03

Fruits/pods/seeds/lg insects	0.00



Appendix B – Example PRZM/EXAMS Output Files

Group B (Greens): Acibenzolar, Pennsylvania Turf 

stored as ACPABTG.out

Chemical: Acibenzolar

PRZM environment: PAturfSTD.txt	modified Thuday, 23 February 2006 at
18:55:08

EXAMS environment: pond298.exv	modified Tueday, 26 August 2008 at
06:14:08

Metfile: w14751.dvf	modified Tueday, 26 August 2008 at 06:15:00

Water segment concentrations (ppb)

Year	Peak	96 hr	21 Day	60 Day	90 Day	Yearly

1961	0.01244	0.005877	0.002917	0.002767	0.002158	0.0005348

1962	0.01244	0.005381	0.002635	0.002509	0.002007	0.0005084

1963	0.01244	0.005195	0.002661	0.002437	0.001944	0.0004937

1964	0.01244	0.005291	0.002819	0.002514	0.001993	0.0004946

1965	0.01244	0.005259	0.00235	0.002316	0.001849	0.0004603

1966	0.06483	0.03233	0.009181	0.004417	0.003492	0.0008989

1967	0.01345	0.007934	0.002618	0.002604	0.002175	0.0005458

1968	0.03856	0.01827	0.005695	0.003271	0.002623	0.000663

1969	0.02688	0.01252	0.004485	0.003157	0.002436	0.0006084

1970	0.01244	0.005972	0.002217	0.002235	0.001834	0.0004558

1971	0.01521	0.007674	0.003495	0.002933	0.002266	0.0005621

1972	0.01244	0.005333	0.00255	0.002355	0.001885	0.0004667

1973	0.08806	0.04271	0.0114	0.00531	0.004151	0.001063

1974	0.01389	0.008644	0.00384	0.002845	0.00222	0.0005569

1975	0.01244	0.005351	0.002595	0.002355	0.00195	0.0004889

1976	0.01244	0.005598	0.002752	0.002578	0.002116	0.0005267

1977	0.01244	0.005282	0.002472	0.002333	0.001871	0.0004662

1978	0.01244	0.006455	0.002393	0.002335	0.001953	0.0004845

1979	0.01244	0.005681	0.00313	0.002668	0.002227	0.000557

1980	0.01244	0.005104	0.00231	0.002198	0.001759	0.0004634

1981	0.01244	0.00538	0.002668	0.002575	0.002051	0.0005126

1982	0.01244	0.005363	0.002625	0.002451	0.001962	0.0004876

1983	0.01244	0.005161	0.002367	0.002254	0.001802	0.0004477

1984	0.01244	0.005433	0.002413	0.002305	0.001865	0.0004614

1985	0.01244	0.005747	0.002545	0.002538	0.002089	0.0005315

1986	0.02092	0.009904	0.003905	0.003019	0.00234	0.0005823

1987	0.01244	0.005128	0.002931	0.002406	0.00195	0.0004867

1988	0.01244	0.005024	0.00249	0.002323	0.001852	0.0004598

1989	0.02643	0.01213	0.004409	0.003164	0.002497	0.0006216

1990	0.01244	0.005383	0.002653	0.002478	0.001989	0.0004942

Sorted results

Prob.	Peak	96 hr	21 Day	60 Day	90 Day	Yearly

0.032258064516129	0.08806	0.04271	0.0114	0.00531	0.004151	0.001063

0.0645161290322581	0.06483	0.03233	0.009181	0.004417	0.003492	0.0008989

0.0967741935483871	0.03856	0.01827	0.005695	0.003271	0.002623	0.000663

0.129032258064516	0.02688	0.01252	0.004485	0.003164	0.002497	0.0006216

0.161290322580645	0.02643	0.01213	0.004409	0.003157	0.002436	0.0006084

0.193548387096774	0.02092	0.009904	0.003905	0.003019	0.00234	0.0005823

0.225806451612903	0.01521	0.008644	0.00384	0.002933	0.002266	0.0005621

0.258064516129032	0.01389	0.007934	0.003495	0.002845	0.002227	0.000557

0.290322580645161	0.01345	0.007674	0.00313	0.002767	0.00222	0.0005569

0.32258064516129	0.01244	0.006455	0.002931	0.002668	0.002175	0.0005458

0.354838709677419	0.01244	0.005972	0.002917	0.002604	0.002158	0.0005348

0.387096774193548	0.01244	0.005877	0.002819	0.002578	0.002116	0.0005315

0.419354838709677	0.01244	0.005747	0.002752	0.002575	0.002089	0.0005267

0.451612903225806	0.01244	0.005681	0.002668	0.002538	0.002051	0.0005126

0.483870967741936	0.01244	0.005598	0.002661	0.002514	0.002007	0.0005084

0.516129032258065	0.01244	0.005433	0.002653	0.002509	0.001993	0.0004946

0.548387096774194	0.01244	0.005383	0.002635	0.002478	0.001989	0.0004942

0.580645161290323	0.01244	0.005381	0.002625	0.002451	0.001962	0.0004937

0.612903225806452	0.01244	0.00538	0.002618	0.002437	0.001953	0.0004889

0.645161290322581	0.01244	0.005363	0.002595	0.002406	0.00195	0.0004876

0.67741935483871	0.01244	0.005351	0.00255	0.002355	0.00195	0.0004867

0.709677419354839	0.01244	0.005333	0.002545	0.002355	0.001944	0.0004845

0.741935483870968	0.01244	0.005291	0.00249	0.002335	0.001885	0.0004667

0.774193548387097	0.01244	0.005282	0.002472	0.002333	0.001871	0.0004662

0.806451612903226	0.01244	0.005259	0.002413	0.002323	0.001865	0.0004634

0.838709677419355	0.01244	0.005195	0.002393	0.002316	0.001852	0.0004614

0.870967741935484	0.01244	0.005161	0.002367	0.002305	0.001849	0.0004603

0.903225806451613	0.01244	0.005128	0.00235	0.002254	0.001834	0.0004598

0.935483870967742	0.01244	0.005104	0.00231	0.002235	0.001802	0.0004558

0.967741935483871	0.01244	0.005024	0.002217	0.002198	0.001759	0.0004477

0.1	0.037392	0.017695	0.005574	0.0032603	0.0026104	0.00065886

					Average of yearly averages:	0.00054615

Inputs generated by pe5.pl - Novemeber 2006

Data used for this run:

Output File: ACPABTG

Metfile:	w14751.dvf

PRZM scenario:	PAturfSTD.txt

EXAMS environment file:	pond298.exv

Chemical Name:	Acibenzolar

Description	Variable Name	Value	Units	Comments

Molecular weight	mwt	210.3	g/mol

Henry's Law Const.	henry	1.26e-7	atm-m^3/mol

Vapor Pressure	vapr	3.5e-6	torr

Solubility	sol	7.7	mg/L

Kd	Kd		mg/L

Koc	Koc	1893	mg/L

Photolysis half-life	kdp	0.025	days	Half-life

Aerobic Aquatic Metabolism	kbacw	1.89	days	Halfife

Anaerobic Aquatic Metabolism	kbacs	11.94	days	Halfife

Aerobic Soil Metabolism	asm	0.66	days	Halfife

Hydrolysis:	pH 7	0	days	Half-life

Method:	CAM	2	integer	See PRZM manual

Incorporation Depth:	DEPI	0	cm

Application Rate:	TAPP	0.025	kg/ha

Application Efficiency:	APPEFF	0.99	fraction

Spray Drift	DRFT	0.01	fraction of application rate applied to pond

Application Date	Date	01-07	dd/mm or dd/mmm or dd-mm or dd-mmm

Interval 1	interval	14	days	Set to 0 or delete line for single app.

app. rate 1	apprate	0.016	kg/ha

Interval 2	interval	7	days	Set to 0 or delete line for single app.

app. rate 2	apprate	0.015	kg/ha

Interval 3	interval	7	days	Set to 0 or delete line for single app.

app. rate 3	apprate	0.015	kg/ha

Interval 4	interval	7	days	Set to 0 or delete line for single app.

app. rate 4	apprate	0.015	kg/ha

Interval 5	interval	7	days	Set to 0 or delete line for single app.

app. rate 5	apprate	0.015	kg/ha

Interval 6	interval	7	days	Set to 0 or delete line for single app.

app. rate 6	apprate	0.015	kg/ha

Interval 7	interval	7	days	Set to 0 or delete line for single app.

app. rate 7	apprate	0.015	kg/ha

Interval 8	interval	7	days	Set to 0 or delete line for single app.

app. rate 8	apprate	0.015	kg/ha

Interval 9	interval	7	days	Set to 0 or delete line for single app.

app. rate 9	apprate	0.015	kg/ha

Record 17:	FILTRA	

	IPSCND	1

	UPTKF	

Record 18:	PLVKRT	

	PLDKRT	

	FEXTRC	0.5

Flag for Index Res. Run	IR	EPA Pond

Flag for runoff calc.	RUNOFF	none	none, monthly or total(average of
entire run)

Group B (Greens): CGA 210007, Pennsylvania Turf 

stored as CGAPABG.out

Chemical: CGA 2100 007

PRZM environment: PAturfSTD.txt	modified Thuday, 23 February 2006 at
18:55:08

EXAMS environment: pond298.exv	modified Tueday, 26 August 2008 at
06:14:08

Metfile: w14751.dvf	modified Tueday, 26 August 2008 at 06:15:00

Water segment concentrations (ppb)

Year	Peak	96 hr	21 Day	60 Day	90 Day	Yearly

1961	0.1931	0.19	0.1781	0.1578	0.148	0.05944

1962	0.1164	0.1161	0.1149	0.1124	0.1103	0.09589

1963	0.09455	0.09433	0.0934	0.09138	0.08962	0.06803

1964	0.07384	0.07293	0.06957	0.06384	0.06102	0.05093

1965	0.05193	0.05181	0.05132	0.05023	0.04937	0.04146

1966	0.5869	0.5785	0.546	0.4963	0.4706	0.1563

1967	0.3932	0.392	0.3868	0.3763	0.3686	0.2949

1968	0.4914	0.4849	0.4593	0.4187	0.3982	0.2359

1969	0.4734	0.4663	0.4461	0.3984	0.3724	0.3028

1970	0.2758	0.2753	0.2729	0.2677	0.2634	0.196

1971	0.3006	0.2962	0.2798	0.2512	0.2366	0.1526

1972	0.189	0.1886	0.1866	0.1824	0.1791	0.1313

1973	0.6324	0.6232	0.5875	0.5329	0.505	0.1962

1974	0.4197	0.4184	0.4129	0.4017	0.3931	0.3253

1975	0.2832	0.2825	0.28	0.2742	0.2695	0.1977

1976	0.1604	0.1587	0.1522	0.1461	0.1418	0.1209

1977	0.1277	0.1274	0.1262	0.1234	0.1209	0.08339

1978	0.06614	0.06522	0.06157	0.05437	0.05009	0.04317

1979	0.1377	0.1359	0.1306	0.1212	0.1157	0.05329

1980	0.09918	0.0989	0.09773	0.09529	0.09337	0.0714

1981	0.08157	0.08056	0.07654	0.07349	0.07188	0.06244

1982	0.05314	0.05304	0.0526	0.05159	0.05074	0.03657

1983	0.02265	0.02261	0.02244	0.02203	0.02165	0.01544

1984	0.0111	0.01095	0.01033	0.009692	0.009536	0.008136

1985	0.06693	0.06599	0.06296	0.05784	0.05519	0.01828

1986	0.1918	0.189	0.1778	0.1579	0.1474	0.07841

1987	0.1363	0.1347	0.1289	0.1214	0.1171	0.09373

1988	0.1137	0.1118	0.1047	0.0988	0.0969	0.0824

1989	0.2498	0.246	0.2312	0.2087	0.1979	0.1066

1990	0.1585	0.158	0.156	0.1516	0.1481	0.1168

Sorted results

Prob.	Peak	96 hr	21 Day	60 Day	90 Day	Yearly

0.032258064516129	0.6324	0.6232	0.5875	0.5329	0.505	0.3253

0.0645161290322581	0.5869	0.5785	0.546	0.4963	0.4706	0.3028

0.0967741935483871	0.4914	0.4849	0.4593	0.4187	0.3982	0.2949

0.129032258064516	0.4734	0.4663	0.4461	0.4017	0.3931	0.2359

0.161290322580645	0.4197	0.4184	0.4129	0.3984	0.3724	0.1977

0.193548387096774	0.3932	0.392	0.3868	0.3763	0.3686	0.1962

0.225806451612903	0.3006	0.2962	0.28	0.2742	0.2695	0.196

0.258064516129032	0.2832	0.2825	0.2798	0.2677	0.2634	0.1563

0.290322580645161	0.2758	0.2753	0.2729	0.2512	0.2366	0.1526

0.32258064516129	0.2498	0.246	0.2312	0.2087	0.1979	0.1313

0.354838709677419	0.1931	0.19	0.1866	0.1824	0.1791	0.1209

0.387096774193548	0.1918	0.189	0.1781	0.1579	0.1481	0.1168

0.419354838709677	0.189	0.1886	0.1778	0.1578	0.148	0.1066

0.451612903225806	0.1604	0.1587	0.156	0.1516	0.1474	0.09589

0.483870967741936	0.1585	0.158	0.1522	0.1461	0.1418	0.09373

0.516129032258065	0.1377	0.1359	0.1306	0.1234	0.1209	0.08339

0.548387096774194	0.1363	0.1347	0.1289	0.1214	0.1171	0.0824

0.580645161290323	0.1277	0.1274	0.1262	0.1212	0.1157	0.07841

0.612903225806452	0.1164	0.1161	0.1149	0.1124	0.1103	0.0714

0.645161290322581	0.1137	0.1118	0.1047	0.0988	0.0969	0.06803

0.67741935483871	0.09918	0.0989	0.09773	0.09529	0.09337	0.06244

0.709677419354839	0.09455	0.09433	0.0934	0.09138	0.08962	0.05944

0.741935483870968	0.08157	0.08056	0.07654	0.07349	0.07188	0.05329

0.774193548387097	0.07384	0.07293	0.06957	0.06384	0.06102	0.05093

0.806451612903226	0.06693	0.06599	0.06296	0.05784	0.05519	0.04317

0.838709677419355	0.06614	0.06522	0.06157	0.05437	0.05074	0.04146

0.870967741935484	0.05314	0.05304	0.0526	0.05159	0.05009	0.03657

0.903225806451613	0.05193	0.05181	0.05132	0.05023	0.04937	0.01828

0.935483870967742	0.02265	0.02261	0.02244	0.02203	0.02165	0.01544

0.967741935483871	0.0111	0.01095	0.01033	0.009692	0.009536	0.008136

0.1	0.4896	0.48304	0.45798	0.417	0.39769	0.289

					Average of yearly averages:	0.116523533333333

Inputs generated by pe5.pl - Novemeber 2006

Data used for this run:

Output File: CGAPABG

Metfile:	w14751.dvf

PRZM scenario:	PAturfSTD.txt

EXAMS environment file:	pond298.exv

Chemical Name:	CGA 2100 007

Description	Variable Name	Value	Units	Comments

Molecular weight	mwt	180.2	g/mol

Henry's Law Const.	henry	3.42e-11	atm-m^3/mol

Vapor Pressure	vapr	2.73e-7	torr

Solubility	sol	225	mg/L

Kd	Kd		mg/L

Koc	Koc	138	mg/L

Photolysis half-life	kdp	0	days	Half-life

Aerobic Aquatic Metabolism	kbacw	99	days	Halfife

Anaerobic Aquatic Metabolism	kbacs	0	days	Halfife

Aerobic Soil Metabolism	asm	49.5	days	Halfife

Hydrolysis:	pH 7	0	days	Half-life

Method:	CAM	1	integer	See PRZM manual

Incorporation Depth:	DEPI	0	cm

Application Rate:	TAPP	0.022	kg/ha

Application Efficiency:	APPEFF	1	fraction

Spray Drift	DRFT	0	fraction of application rate applied to pond

Application Date	Date	01-07	dd/mm or dd/mmm or dd-mm or dd-mmm

Interval 1	interval	14	days	Set to 0 or delete line for single app.

app. rate 1	apprate	0.014	kg/ha

Interval 2	interval	7	days	Set to 0 or delete line for single app.

app. rate 2	apprate	0.014	kg/ha

Interval 3	interval	7	days	Set to 0 or delete line for single app.

app. rate 3	apprate	0.013	kg/ha

Interval 4	interval	7	days	Set to 0 or delete line for single app.

app. rate 4	apprate	0.013	kg/ha

Interval 5	interval	7	days	Set to 0 or delete line for single app.

app. rate 5	apprate	0.013	kg/ha

Interval 6	interval	7	days	Set to 0 or delete line for single app.

app. rate 6	apprate	0.013	kg/ha

Interval 7	interval	7	days	Set to 0 or delete line for single app.

app. rate 7	apprate	0.013	kg/ha

Interval 8	interval	7	days	Set to 0 or delete line for single app.

app. rate 8	apprate	0.013	kg/ha

Interval 9	interval	7	days	Set to 0 or delete line for single app.

app. rate 9	apprate	0.013	kg/ha

Record 17:	FILTRA	

	IPSCND	1

	UPTKF	

Record 18:	PLVKRT	

	PLDKRT	

	FEXTRC	0.5

Flag for Index Res. Run	IR	EPA Pond

Flag for runoff calc.	RUNOFF	none	none, monthly or total(average of
entire run)

Group B (Tees): Acibenzolar, California Turf 

stored as ACCABT.out

Chemical: Acibenzolar

PRZM environment: CATurfRLF.txt	modified Tueday, 20 February 2007 at
13:03:48

EXAMS environment: pond298.exv	modified Tueday, 26 August 2008 at
06:14:08

Metfile: w23234.dvf	modified Tueday, 26 August 2008 at 06:15:38

Water segment concentrations (ppb)

Year	Peak	96 hr	21 Day	60 Day	90 Day	Yearly

1961	0.01244	0.006934	0.003016	0.002721	0.001835	0.0004536

1962	0.01244	0.007155	0.003034	0.002797	0.001886	0.0004666

1963	0.01244	0.00695	0.003411	0.003072	0.002074	0.0005131

1964	0.01244	0.006871	0.003118	0.002799	0.00189	0.0004662

1965	0.01244	0.00707	0.003399	0.00297	0.002004	0.000496

1966	0.01244	0.00705	0.003006	0.002753	0.001855	0.000459

1967	0.01244	0.007073	0.003777	0.003147	0.00212	0.0005245

1968	0.01244	0.006806	0.003024	0.002724	0.001837	0.0004531

1969	0.01244	0.006751	0.003139	0.002758	0.001857	0.0004592

1970	0.01244	0.006495	0.003033	0.002655	0.001787	0.000442

1971	0.01244	0.006942	0.003188	0.002881	0.001945	0.0004812

1972	0.01244	0.006758	0.003052	0.002745	0.00185	0.0004563

1973	0.01244	0.007063	0.002903	0.002701	0.001818	0.0004495

1974	0.01244	0.007159	0.003076	0.002819	0.001899	0.0004698

1975	0.01512	0.008627	0.003479	0.003125	0.002104	0.0005204

1976	0.01244	0.006939	0.003186	0.00282	0.001899	0.0004683

1977	0.01244	0.006822	0.003105	0.002783	0.001878	0.0004648

1978	0.01244	0.006922	0.003333	0.002825	0.001899	0.0004696

1979	0.01244	0.007056	0.003136	0.002804	0.001886	0.0004662

1980	0.01244	0.006739	0.003153	0.002811	0.001896	0.0004679

1981	0.01244	0.007009	0.002938	0.002713	0.001826	0.0004515

1982	0.01244	0.00716	0.003246	0.002901	0.001955	0.0004837

1983	0.01244	0.007195	0.00325	0.002891	0.001947	0.0004813

1984	0.01244	0.006542	0.002921	0.002569	0.001727	0.0004257

1985	0.01244	0.006963	0.002945	0.00273	0.001838	0.0004543

1986	0.01244	0.006644	0.003015	0.002694	0.001814	0.0004486

1987	0.01244	0.006897	0.002915	0.002671	0.001797	0.0004442

1988	0.01244	0.006412	0.003185	0.002703	0.001819	0.0004484

1989	0.01244	0.007021	0.002879	0.002671	0.001797	0.0004442

1990	0.01244	0.006887	0.003002	0.002736	0.001843	0.0004556

Sorted results

Prob.	Peak	96 hr	21 Day	60 Day	90 Day	Yearly

0.032258064516129	0.01512	0.008627	0.003777	0.003147	0.00212	0.0005245

0.0645161290322581	0.01244	0.007195	0.003479	0.003125	0.002104	0.0005204

0.0967741935483871	0.01244	0.00716	0.003411	0.003072	0.002074	0.0005131

0.129032258064516	0.01244	0.007159	0.003399	0.00297	0.002004	0.000496

0.161290322580645	0.01244	0.007155	0.003333	0.002901	0.001955	0.0004837

0.193548387096774	0.01244	0.007073	0.00325	0.002891	0.001947	0.0004813

0.225806451612903	0.01244	0.00707	0.003246	0.002881	0.001945	0.0004812

0.258064516129032	0.01244	0.007063	0.003188	0.002825	0.001899	0.0004698

0.290322580645161	0.01244	0.007056	0.003186	0.00282	0.001899	0.0004696

0.32258064516129	0.01244	0.00705	0.003185	0.002819	0.001899	0.0004683

0.354838709677419	0.01244	0.007021	0.003153	0.002811	0.001896	0.0004679

0.387096774193548	0.01244	0.007009	0.003139	0.002804	0.00189	0.0004666

0.419354838709677	0.01244	0.006963	0.003136	0.002799	0.001886	0.0004662

0.451612903225806	0.01244	0.00695	0.003118	0.002797	0.001886	0.0004662

0.483870967741936	0.01244	0.006942	0.003105	0.002783	0.001878	0.0004648

0.516129032258065	0.01244	0.006939	0.003076	0.002758	0.001857	0.0004592

0.548387096774194	0.01244	0.006934	0.003052	0.002753	0.001855	0.000459

0.580645161290323	0.01244	0.006922	0.003034	0.002745	0.00185	0.0004563

0.612903225806452	0.01244	0.006897	0.003033	0.002736	0.001843	0.0004556

0.645161290322581	0.01244	0.006887	0.003024	0.00273	0.001838	0.0004543

0.67741935483871	0.01244	0.006871	0.003016	0.002724	0.001837	0.0004536

0.709677419354839	0.01244	0.006822	0.003015	0.002721	0.001835	0.0004531

0.741935483870968	0.01244	0.006806	0.003006	0.002713	0.001826	0.0004515

0.774193548387097	0.01244	0.006758	0.003002	0.002703	0.001819	0.0004495

0.806451612903226	0.01244	0.006751	0.002945	0.002701	0.001818	0.0004486

0.838709677419355	0.01244	0.006739	0.002938	0.002694	0.001814	0.0004484

0.870967741935484	0.01244	0.006644	0.002921	0.002671	0.001797	0.0004442

0.903225806451613	0.01244	0.006542	0.002915	0.002671	0.001797	0.0004442

0.935483870967742	0.01244	0.006495	0.002903	0.002655	0.001787	0.000442

0.967741935483871	0.01244	0.006412	0.002879	0.002569	0.001727	0.0004257

0.1	0.01244	0.0071599	0.0034098	0.0030618	0.002067	0.00051139

					Average of yearly averages:	0.00046616

Inputs generated by pe5.pl - Novemeber 2006

Data used for this run:

Output File: ACCABT

Metfile:	w23234.dvf

PRZM scenario:	CATurfRLF.txt

EXAMS environment file:	pond298.exv

Chemical Name:	Acibenzolar

Description	Variable Name	Value	Units	Comments

Molecular weight	mwt	210.3	g/mol

Henry's Law Const.	henry	1.26e-7	atm-m^3/mol

Vapor Pressure	vapr	3.5e-6	torr

Solubility	sol	7.7	mg/L

Kd	Kd		mg/L

Koc	Koc	1893	mg/L

Photolysis half-life	kdp	0.025	days	Half-life

Aerobic Aquatic Metabolism	kbacw	1.89	days	Halfife

Anaerobic Aquatic Metabolism	kbacs	11.94	days	Halfife

Aerobic Soil Metabolism	asm	0.66	days	Halfife

Hydrolysis:	pH 7	0	days	Half-life

Method:	CAM	2	integer	See PRZM manual

Incorporation Depth:	DEPI	0	cm

Application Rate:	TAPP	0.025	kg/ha

Application Efficiency:	APPEFF	0.99	fraction

Spray Drift	DRFT	0.01	fraction of application rate applied to pond

Application Date	Date	21-03	dd/mm or dd/mmm or dd-mm or dd-mmm

Interval 1	interval	14	days	Set to 0 or delete line for single app.

app. rate 1	apprate	0.016	kg/ha

Interval 2	interval	7	days	Set to 0 or delete line for single app.

app. rate 2	apprate	0.015	kg/ha

Interval 3	interval	7	days	Set to 0 or delete line for single app.

app. rate 3	apprate	0.015	kg/ha

Interval 4	interval	7	days	Set to 0 or delete line for single app.

app. rate 4	apprate	0.015	kg/ha

Interval 5	interval	7	days	Set to 0 or delete line for single app.

app. rate 5	apprate	0.015	kg/ha

Interval 6	interval	7	days	Set to 0 or delete line for single app.

app. rate 6	apprate	0.015	kg/ha

Record 17:	FILTRA	

	IPSCND	1

	UPTKF	

Record 18:	PLVKRT	

	PLDKRT	

	FEXTRC	0.5

Flag for Index Res. Run	IR	EPA Pond

Flag for runoff calc.	RUNOFF	none	none, monthly or total(average of
entire run)

Group A (Turf): CGA-210007, Florida Turf 

stored as CGAFLAT.out

Chemical: CGA 2100 007

PRZM environment: FLturfSTD.txt	modified Tueday, 21 February 2006 at
15:38:26

EXAMS environment: pond298.exv	modified Tueday, 26 August 2008 at
06:14:08

Metfile: w12834.dvf	modified Tueday, 26 August 2008 at 06:14:18

Water segment concentrations (ppb)

Year	Peak	96 hr	21 Day	60 Day	90 Day	Yearly

1961	0.04606	0.04512	0.04158	0.03573	0.03254	0.01035

1962	0.07838	0.07689	0.07153	0.06266	0.05806	0.02586

1963	0.04446	0.04417	0.04298	0.04061	0.03873	0.02379

1964	0.2485	0.2438	0.2253	0.1963	0.18	0.05928

1965	0.124	0.1233	0.1201	0.1131	0.1078	0.0638

1966	0.03018	0.02964	0.02759	0.02408	0.0231	0.01865

1967	0.074	0.07269	0.0676	0.05895	0.05427	0.02224

1968	0.05092	0.05003	0.04663	0.04214	0.0395	0.02936

1969	0.1891	0.1854	0.1721	0.1488	0.1374	0.05588

1970	0.1043	0.1037	0.1013	0.09598	0.09162	0.05176

1971	0.02845	0.02793	0.02592	0.02423	0.02295	0.01543

1972	0.07855	0.07702	0.07113	0.06066	0.05768	0.02621

1973	0.0449	0.0446	0.04334	0.04083	0.03885	0.02677

1974	0.07074	0.06935	0.06453	0.05667	0.05242	0.02325

1975	0.08913	0.08767	0.08156	0.07052	0.06466	0.03523

1976	0.08302	0.08153	0.07575	0.06653	0.06178	0.03821

1977	0.07583	0.07442	0.06891	0.06105	0.05678	0.0382

1978	0.03875	0.03855	0.03776	0.03608	0.03471	0.02253

1979	0.06473	0.06347	0.05925	0.05235	0.04804	0.02148

1980	0.03293	0.03273	0.0319	0.03022	0.02889	0.01671

1981	0.03992	0.03918	0.0363	0.0314	0.02879	0.01191

1982	0.02033	0.0202	0.01969	0.0185	0.01754	0.0103

1983	0.02351	0.02307	0.02138	0.01927	0.01794	0.007505

1984	0.05088	0.0499	0.04635	0.04031	0.03717	0.01599

1985	0.03435	0.03374	0.03199	0.02799	0.02569	0.01955

1986	0.01905	0.01894	0.01849	0.01745	0.01663	0.01198

1987	0.009787	0.009734	0.009517	0.009024	0.008632	0.005165

1988	0.005189	0.00509	0.004706	0.00409	0.003908	0.002293

1989	0.02116	0.02085	0.01955	0.01725	0.01511	0.005192

1990	0.02599	0.02547	0.02348	0.02004	0.01823	0.01105

Sorted results

Prob.	Peak	96 hr	21 Day	60 Day	90 Day	Yearly

0.032258064516129	0.2485	0.2438	0.2253	0.1963	0.18	0.0638

0.0645161290322581	0.1891	0.1854	0.1721	0.1488	0.1374	0.05928

0.0967741935483871	0.124	0.1233	0.1201	0.1131	0.1078	0.05588

0.129032258064516	0.1043	0.1037	0.1013	0.09598	0.09162	0.05176

0.161290322580645	0.08913	0.08767	0.08156	0.07052	0.06466	0.03821

0.193548387096774	0.08302	0.08153	0.07575	0.06653	0.06178	0.0382

0.225806451612903	0.07855	0.07702	0.07153	0.06266	0.05806	0.03523

0.258064516129032	0.07838	0.07689	0.07113	0.06105	0.05768	0.02936

0.290322580645161	0.07583	0.07442	0.06891	0.06066	0.05678	0.02677

0.32258064516129	0.074	0.07269	0.0676	0.05895	0.05427	0.02621

0.354838709677419	0.07074	0.06935	0.06453	0.05667	0.05242	0.02586

0.387096774193548	0.06473	0.06347	0.05925	0.05235	0.04804	0.02379

0.419354838709677	0.05092	0.05003	0.04663	0.04214	0.0395	0.02325

0.451612903225806	0.05088	0.0499	0.04635	0.04083	0.03885	0.02253

0.483870967741936	0.04606	0.04512	0.04334	0.04061	0.03873	0.02224

0.516129032258065	0.0449	0.0446	0.04298	0.04031	0.03717	0.02148

0.548387096774194	0.04446	0.04417	0.04158	0.03608	0.03471	0.01955

0.580645161290323	0.03992	0.03918	0.03776	0.03573	0.03254	0.01865

0.612903225806452	0.03875	0.03855	0.0363	0.0314	0.02889	0.01671

0.645161290322581	0.03435	0.03374	0.03199	0.03022	0.02879	0.01599

0.67741935483871	0.03293	0.03273	0.0319	0.02799	0.02569	0.01543

0.709677419354839	0.03018	0.02964	0.02759	0.02423	0.0231	0.01198

0.741935483870968	0.02845	0.02793	0.02592	0.02408	0.02295	0.01191

0.774193548387097	0.02599	0.02547	0.02348	0.02004	0.01823	0.01105

0.806451612903226	0.02351	0.02307	0.02138	0.01927	0.01794	0.01035

0.838709677419355	0.02116	0.02085	0.01969	0.0185	0.01754	0.0103

0.870967741935484	0.02033	0.0202	0.01955	0.01745	0.01663	0.007505

0.903225806451613	0.01905	0.01894	0.01849	0.01725	0.01511	0.005192

0.935483870967742	0.009787	0.009734	0.009517	0.009024	0.008632	0.005165

0.967741935483871	0.005189	0.00509	0.004706	0.00409	0.003908	0.002293

0.1	0.12203	0.12134	0.11822	0.111388	0.106182	0.055468

					Average of yearly averages:	0.0241975

Inputs generated by pe5.pl - Novemeber 2006

Data used for this run:

Output File: CGAFLAT

Metfile:	w12834.dvf

PRZM scenario:	FLturfSTD.txt

EXAMS environment file:	pond298.exv

Chemical Name:	CGA 2100 007

Description	Variable Name	Value	Units	Comments

Molecular weight	mwt	180.2	g/mol

Henry's Law Const.	henry	3.42e-11	atm-m^3/mol

Vapor Pressure	vapr	2.73e-7	torr

Solubility	sol	225	mg/L

Kd	Kd		mg/L

Koc	Koc	138	mg/L

Photolysis half-life	kdp	0	days	Half-life

Aerobic Aquatic Metabolism	kbacw	99	days	Halfife

Anaerobic Aquatic Metabolism	kbacs	0	days	Halfife

Aerobic Soil Metabolism	asm	49.5	days	Halfife

Hydrolysis:	pH 7	0	days	Half-life

Method:	CAM	1	integer	See PRZM manual

Incorporation Depth:	DEPI	0	cm

Application Rate:	TAPP	0.022	kg/ha

Application Efficiency:	APPEFF	1	fraction

Spray Drift	DRFT	0	fraction of application rate applied to pond

Application Date	Date	20-08	dd/mm or dd/mmm or dd-mm or dd-mmm

Interval 1	interval	14	days	Set to 0 or delete line for single app.

app. rate 1	apprate	0.014	kg/ha

Interval 2	interval	7	days	Set to 0 or delete line for single app.

app. rate 2	apprate	0.014	kg/ha

Record 17:	FILTRA	

	IPSCND	1

	UPTKF	

Record 18:	PLVKRT	

	PLDKRT	

	FEXTRC	0.5

Flag for Index Res. Run	IR	EPA Pond

Flag for runoff calc.	RUNOFF	none	none, monthly or total(average of
entire run)

Appendix  – EPI Suite Output File

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

------------------------------ EPI SUMMARY (v3.20)
--------------------------

 Physical Property Inputs:

    Water Solubility (mg/L):   225

    Vapor Pressure (mm Hg) :   ------

    Henry LC (atm-m3/mole) :   ------

    Log Kow (octanol-water):   ------

    Boiling Point (deg C)  :   ------

    Melting Point (deg C)  :   ------

KOWWIN Program (v1.67) Results:

===============================

                  Log Kow(version 1.67 estimate): 1.23

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

-------+-----+--------------------------------------------+---------+---
-----

 TYPE  | NUM |        LOGKOW FRAGMENT DESCRIPTION         |  COEFF  | 
VALUE 

-------+-----+--------------------------------------------+---------+---
-----

 Frag  |  6  |  Aromatic Carbon                           | 0.2940  | 
1.7640

 Frag  |  1  |  -COOH   [acid, aromatic attach]           |-0.1186  |
-0.1186

 Frag  |  1  |  Aromatic Sulfur                           | 0.4082  | 
0.4082

 Frag  |  2  |  Aromatic Nitrogen [5-member ring]         |-0.5262  |
-1.0524

 Const |     |  Equation Constant                         |         | 
0.2290

-------+-----+--------------------------------------------+---------+---
-----

                                                         Log Kow   =  
1.2302

MPBPWIN (v1.42) Program Results:

===============================

Experimental Database Structure Match:  no data

 

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

------------------------ SUMMARY MPBPWIN v1.42 --------------------

Boiling Point:  382.78 deg C (Adapted Stein and Brown Method)

Melting Point:  349.84 deg C (Adapted Joback Method)

Melting Point:  109.84 deg C (Gold and Ogle Method)

Mean Melt Pt :  229.84 deg C (Joback; Gold,Ogle Methods)

  Selected MP:  157.84 deg C (Weighted Value)

Vapor Pressure Estimations (25 deg C):

  (Using BP: 382.78 deg C (estimated))

  (Using MP: 157.84 deg C (estimated))

    VP:  2.73E-007 mm Hg (Antoine Method)

    VP:  9.48E-007 mm Hg (Modified Grain Method)

    VP:  2.14E-006 mm Hg (Mackay Method)

  Selected VP:  9.48E-007 mm Hg (Modified Grain Method)

  Subcooled liquid VP:  2.17E-005 mm Hg (25 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------

 TYPE  | NUM |  BOIL DESCRIPTION  |  COEFF   |  VALUE  

-------+-----+--------------------+----------+---------

 Group |  1  |  -COOH (acid)      |  169.83  |  169.83

 Group |  1  |  -S-   (ring)      |   69.00  |   69.00

 Group |  3  |  CH (aromatic)     |   28.53  |   85.59

 Group |  1  |  -C (aromatic)     |   30.76  |   30.76

 Group |  2  |  C (3a aromatic)   |   45.46  |   90.92

 Group |  2  |  N (aromatic)      |   39.88  |   79.76

 Corr  |  1  |  Other aaN-aaN     |   55.00  |   55.00

   *   |     |  Equation Constant |          |  198.18

=============+====================+==========+=========

RESULT-uncorr|  BOILING POINT in deg Kelvin  |  779.04

RESULT- corr |  BOILING POINT in deg Kelvin  |  655.94

             |  BOILING POINT in deg C       |  382.78

-------------------------------------------------------

-------+-----+--------------------+----------+---------

 TYPE  | NUM |  MELT DESCRIPTION  |  COEFF   |  VALUE  

-------+-----+--------------------+----------+---------

 Group |  1  |  -COOH (acid)      |  155.50  |  155.50

 Group |  1  |  -S-   (ring)      |   73.93  |   73.93

 Group |  3  |  CH (aromatic)     |    8.13  |   24.39

 Group |  1  |  -C (aromatic)     |   37.02  |   37.02

 Group |  2  |  C (3a aromatic)   |   37.02  |   74.04

 Group |  2  |  N (aromatic)      |   68.40  |  136.80

   *   |     |  Equation Constant |          |  122.50

=============+====================+==========+=========

   RESULT    |  MELTING POINT in deg Kelvin  |  624.18

 RESULT-limit|  MELTING POINT in deg Kelvin  |  623.00

             |  MELTING POINT in deg C       |  349.84

-------------------------------------------------------

Water Sol from Kow (WSKOW v1.41) Results:

========================================

          Water Sol: 4891 mg/L

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

---------------------------------- WSKOW v1.41 Results
------------------------

Log Kow  (estimated)  :  1.23 

Log Kow (experimental):  not available from database

Log Kow used by Water solubility estimates:  1.23

Equation Used to Make Water Sol estimate:

   Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

       (used when Melting Point NOT available)

      Correction(s):         Value

      --------------------   -----

       Acid, aromatic        0.000

   Log Water Solubility  (in moles/L) :  -1.566

   Water Solubility at 25 deg C (mg/L):  4891

WATERNT Program (v1.01) Results:

===============================

                  Water Sol (v1.01 est): 5163.9 mg/L

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

-------+-----+--------------------------------------------+----------+--
-------

 TYPE  | NUM |    WATER SOLUBILITY FRAGMENT DESCRIPTION   |  COEFF   | 
VALUE  

-------+-----+--------------------------------------------+----------+--
-------

 Frag  |  3  |  Aromatic Carbon  (C-H type)               |-0.3359   |
-1.0076

 Frag  |  1  |  -COOH   [acid, aromatic attach]           | 0.0568   | 
0.0568

 Frag  |  1  |  Aromatic Sulfur                           |-0.2743   |
-0.2743

 Frag  |  3  |  Aromatic Carbon  (C-substituent type)     |-0.5400   |
-1.6199

 Frag  |  2  |  Aromatic Nitrogen [5-member ring]         | 0.5265   | 
1.0530

 Const |     |  Equation Constant                         |          | 
0.2492

-------+-----+--------------------------------------------+----------+--
-------

                              Log Water Sol (moles/L) at 25 dec C  =  
-1.5427

                              Water Solubility (mg/L) at 25 dec C  =  
5163.9

ECOSAR Program (v0.99h) Results:

===============================

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

CAS Num: 

ChemID1: 

ChemID2: 

ChemID3: 

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

Log Kow: 1.23  (KowWin estimate)

Melt Pt:  

Wat Sol: 225 mg/L  (measured)

ECOSAR v0.99h Class(es) Found

------------------------------

Neutral Organics-acid

                                                                   
Predicted

ECOSAR Class                 Organism            Duration  End Pt   mg/L
(ppm)

===========================  ==================  ========  ======  
==========

Neutral Organic SAR        : Fish                14-day    LC50    
1133.395 *

(Baseline Toxicity)

--> Acid moeity found: Predicted values multiplied by 10

Neutral Organics-acid      : Fish                96-hr     LC50    
7071.494 *

Neutral Organics-acid      : Fish                14-day    LC50   
11333.946 *

Neutral Organics-acid      : Daphnid             48-hr     LC50    
7184.741 *

Neutral Organics-acid      : Green Algae         96-hr     EC50    
4296.958 *

Neutral Organics-acid      : Fish                30-day    ChV      
804.658 *

Neutral Organics-acid      : Daphnid             16-day    EC50     
263.094 *

Neutral Organics-acid      : Green Algae         96-hr     ChV      
275.354 *

Neutral Organics-acid      : Fish  (SW)          96-hr     LC50    
1116.378 *

Neutral Organics-acid      : Mysid Shrimp        96-hr     LC50    
3533.550 *

                                                                   mg/kg
(ppm)

                                                                   dry
wt soil

                                                                  
===========

Neutral Organics-acid      : Earthworm           14-day    LC50   
19136.879 *

 Note:  * = asterisk designates: Chemical may not be soluble

        enough to measure this predicted effect.

         Fish and daphnid acute toxicity log Kow cutoff: 5.0

         Green algal EC50 toxicity log Kow cutoff: 6.4

         Chronic toxicity log Kow cutoff: 8.0

         MW cutoff: 1000

HENRY (v3.10) Program Results:

=============================

       Bond Est :  3.42E-011 atm-m3/mole

       Group Est:  Incomplete

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

--------------------------- HENRYWIN v3.10 Results
--------------------------

----------+---------------------------------------------+---------+-----
----- 

   CLASS  |     BOND CONTRIBUTION DESCRIPTION           | COMMENT | 
VALUE

----------+---------------------------------------------+---------+-----
----- 

 HYDROGEN |   3  Hydrogen to Carbon (aromatic) Bonds    |         |
-0.4629

 HYDROGEN |   1  Hydrogen to Oxygen Bonds               |         | 
3.2318

 FRAGMENT |   6  Car-Car                                |         | 
1.5828

 FRAGMENT |   1  Car-CO                                 |         | 
1.2387

 FRAGMENT |   1  Car-Nar                                |         | 
1.6282

 FRAGMENT |   1  Nar-Nar                                | ESTIMATE| 
3.0000

 FRAGMENT |   1  CO-O                                   |         | 
0.0714

 FRAGMENT |   1  Car-Sar                                |         | 
0.3739

 FRAGMENT |   1  Nar-Sar                                | ESTIMATE| 
0.6900

 FACTOR   |   1  Additional aromatic nitrogen(s)        |         |
-2.5000

----------+---------------------------------------------+---------+-----
----- 

 RESULT   |    BOND ESTIMATION METHOD for LWAPC VALUE   |  TOTAL  | 
8.854

----------+---------------------------------------------+---------+-----
----- 

HENRYs LAW CONSTANT at 25 deg C = 3.42E-011 atm-m3/mole

                                = 1.40E-009 unitless

--------+-----------------------------------------------+------------+--
------

        |        GROUP CONTRIBUTION DESCRIPTION         |   COMMENT  | 
VALUE 

--------+-----------------------------------------------+------------+--
------

        |           1  Car (Nar)(Car)(Car)              |  ESTIMATE  |
-0.10

        |           3  Car-H (Car)(Car)                 |            | 
0.33

        |           1  Car (Car)(Car)(CO)               |            |
-0.84

        |           1  CO (O)(Car)                      |            | 
4.57

        |           1  O-H (CO)                         |            | 
1.45

        |              MISSING Value for:  Nar (Sar)(Nar)

        |              MISSING Value for:  Nar (Car)(Nar)

        |              MISSING Value for:  Car (Car)(Sar)(Car)

        |              MISSING Value for:  Sar (Nar)(Car)

--------+-----------------------------------------------+------------+--
------

 RESULT |  GROUP ESTIMATION METHOD for LOG GAMMA VALUE  | INCOMPLETE | 
5.41

--------+-----------------------------------------------+------------+--
------

Henrys LC [VP/WSol estimate using EPI values]:

    HLC:  9.989E-010 atm-m3/mole

    VP:   9.48E-007 mm Hg

    WS:   225 mg/L

Log Octanol-Air (KOAWIN v1.10) Results:

======================================

          Log Koa: 10.084

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

--------------------------- KOAWIN v1.10 Results
--------------------------

Log Koa (octanol/air) estimate:  10.084

    Koa (octanol/air) estimate:  1.215e+010

 Using:

   Log Kow:  1.23  (KowWin est)

   HenryLC:  3.42e-011  atm-m3/mole (HenryWin est)

   Log Kaw:  -8.854  (air/water part.coef.)

 LogKow  : ----  (exp database)

 LogKow  : 1.23 (KowWin estimate)

 Henry LC: --- atm-m3/mole(exp database)

 Henry LC: 3.42e-011 atm-m3/mole (HenryWin bond estimate)

 Log Koa (octanol/air) estimate:  10.084 (from KowWin/HenryWin)

BIOWIN (v4.10) Program Results:

==============================

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

--------------------------- BIOWIN v4.10 Results
----------------------------

   Biowin1 (Linear Model Prediction)    :  Biodegrades Fast

   Biowin2 (Non-Linear Model Prediction):  Biodegrades Fast

   Biowin3 (Ultimate Biodegradation Timeframe):  Weeks

   Biowin4 (Primary  Biodegradation Timeframe):  Days-Weeks

   Biowin5 (MITI Linear Model Prediction)    :  Biodegrades Fast

   Biowin6 (MITI Non-Linear Model Prediction):  Biodegrades Fast

   Biowin7 (Anaerobic Model Prediction):  Biodegrades Fast

   Ready Biodegradability Prediction:  YES

------+-----+--------------------------------------------+---------+----
-----

 TYPE | NUM |       Biowin1 FRAGMENT DESCRIPTION         |  COEFF  | 
VALUE  

------+-----+--------------------------------------------+---------+----
-----

 Frag |  1  |  Aromatic acid   [-C(=O)-OH]               |  0.1769 | 
0.1769

 MolWt|  *  |  Molecular Weight Parameter                |         |
-0.0858

 Const|  *  |  Equation Constant                         |         | 
0.7475

============+============================================+=========+====
=====

   RESULT   |    Biowin1 (Linear Biodeg Probability)     |         | 
0.8386

============+============================================+=========+====
=====

------+-----+--------------------------------------------+---------+----
-----

 TYPE | NUM |       Biowin2 FRAGMENT DESCRIPTION         |  COEFF  | 
VALUE  

------+-----+--------------------------------------------+---------+----
-----

 Frag |  1  |  Aromatic acid   [-C(=O)-OH]               |  2.4224 | 
2.4224

 MolWt|  *  |  Molecular Weight Parameter                |         |
-2.5586

============+============================================+=========+====
=====

   RESULT   |  Biowin2 (Non-Linear Biodeg Probability)   |         | 
0.9465

============+============================================+=========+====
=====

 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades
Fast

 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast

------+-----+--------------------------------------------+---------+----
-----

 TYPE | NUM |       Biowin3 FRAGMENT DESCRIPTION         |  COEFF  | 
VALUE  

------+-----+--------------------------------------------+---------+----
-----

 Frag |  1  |  Aromatic acid   [-C(=O)-OH]               |  0.0879 | 
0.0879

 MolWt|  *  |  Molecular Weight Parameter                |         |
-0.3982

 Const|  *  |  Equation Constant                         |         | 
3.1992

============+============================================+=========+====
=====

   RESULT   |  Biowin3 (Survey Model - Ultimate Biodeg)  |         | 
2.8889

============+============================================+=========+====
=====

------+-----+--------------------------------------------+---------+----
-----

 TYPE | NUM |       Biowin4 FRAGMENT DESCRIPTION         |  COEFF  | 
VALUE  

------+-----+--------------------------------------------+---------+----
-----

 Frag |  1  |  Aromatic acid   [-C(=O)-OH]               |  0.0077 | 
0.0077

 MolWt|  *  |  Molecular Weight Parameter                |         |
-0.2600

 Const|  *  |  Equation Constant                         |         | 
3.8477

============+============================================+=========+====
=====

   RESULT   |   Biowin4 (Survey Model - Primary Biodeg)  |         | 
3.5955

============+============================================+=========+====
=====

 Result Classification:   5.00 -> hours     4.00 -> days    3.00 ->
weeks

  (Primary & Ultimate)    2.00 -> months    1.00 -> longer

------+-----+--------------------------------------------+---------+----
-----

 TYPE | NUM |       Biowin5 FRAGMENT DESCRIPTION         |  COEFF  | 
VALUE  

------+-----+--------------------------------------------+---------+----
-----

 Frag |  1  |  Aromatic acid   [-C(=O)-OH]               |  0.3770 | 
0.3770

 Frag |  3  |  Aromatic-H                                |  0.0082 | 
0.0247

 MolWt|  *  |  Molecular Weight Parameter                |         |
-0.5360

 Const|  *  |  Equation Constant                         |         | 
0.7121

============+============================================+=========+====
=====

   RESULT   |  Biowin5 (MITI Linear Biodeg Probability)  |         | 
0.5777

============+============================================+=========+====
=====

------+-----+--------------------------------------------+---------+----
-----

 TYPE | NUM |       Biowin6 FRAGMENT DESCRIPTION         |  COEFF  | 
VALUE  

------+-----+--------------------------------------------+---------+----
-----

 Frag |  1  |  Aromatic acid   [-C(=O)-OH]               |  2.4449 | 
2.4449

 Frag |  3  |  Aromatic-H                                |  0.1201 | 
0.3604

 MolWt|  *  |  Molecular Weight Parameter                |         |
-5.2016

============+============================================+=========+====
=====

   RESULT   |Biowin6 (MITI Non-Linear Biodeg Probability)|         | 
0.5323

============+============================================+=========+====
=====

 A Probability Greater Than or Equal to 0.5 indicates --> Readily
Degradable

 A Probability Less Than 0.5 indicates --> NOT Readily Degradable

------+-----+--------------------------------------------+---------+----
-----

 TYPE | NUM |       Biowin7 FRAGMENT DESCRIPTION         |  COEFF  | 
VALUE  

------+-----+--------------------------------------------+---------+----
-----

 Frag |  1  |  Aromatic acid   [-C(=O)-OH]               |  0.2656 | 
0.2656

 Frag |  3  |  Aromatic-H                                | -0.0954 |
-0.2863

 Const|  *  |  Equation Constant                         |         | 
0.8361

============+============================================+=========+====
=====

   RESULT   |   Biowin7 (Anaerobic Linear Biodeg Prob)   |         | 
0.8154

============+============================================+=========+====
=====

 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades
Fast

 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast

BioHCwin (v1.01) Program Results:

==============================

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

-------------------------- BioHCwin v1.01 Results
---------------------------

  NO Estimate Possible ... Structure NOT a Hydrocarbon

    (Contains atoms other than C, H or S (-S-))

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

  Vapor pressure (liquid/subcooled):  0.00289 Pa (2.17E-005 mm Hg)

  Log Koa (Koawin est  ): 10.084

   Kp (particle/gas partition coef. (m3/ug)):

       Mackay model           :  0.00104 

       Octanol/air (Koa) model:  0.00298 

   Fraction sorbed to airborne particulates (phi):

       Junge-Pankow model     :  0.0361 

       Mackay model           :  0.0766 

       Octanol/air (Koa) model:  0.192 

AOP Program (v1.92) Results:

===========================

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS
-------------------

Hydrogen Abstraction       =   0.0000 E-12 cm3/molecule-sec

Reaction with N, S and -OH =   0.5200 E-12 cm3/molecule-sec

Addition to Triple Bonds   =   0.0000 E-12 cm3/molecule-sec

Addition to Olefinic Bonds =   0.0000 E-12 cm3/molecule-sec

Addition to Aromatic Rings =   0.0000 E-12 cm3/molecule-sec

**Addition to Fused Rings    =   2.5919 E-12 cm3/molecule-sec

   OVERALL OH Rate Constant =   3.1119 E-12 cm3/molecule-sec

   HALF-LIFE =     3.437 Days (12-hr day; 1.5E6 OH/cm3)

   HALF-LIFE =    41.246 Hrs

........................  ** Designates Estimation(s) Using ASSUMED
Value(s)

------------------- SUMMARY (AOP v1.91): OZONE REACTION
----------------------

               ******  NO OZONE REACTION ESTIMATION ******

               (ONLY Olefins and Acetylenes are Estimated)

Experimental Database:  NO Structure Matches

Fraction sorbed to airborne particulates (phi): 0.0563 (Junge,Mackay)

    Note: the sorbed fraction may be resistant to atmospheric oxidation

PCKOC Program (v1.66) Results:

=============================

                   Koc (estimated): 10

                 Koc may be sensitive to pH!

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

--------------------------- PCKOCWIN v1.66 Results
---------------------------

         First Order Molecular Connectivity Index  ........... :  5.788

         Non-Corrected Log Koc  .............................. :  3.7009

         Fragment Correction(s):

                  *   Organic Acid  (-CO-OH)  ...............  : -1.7512

                  1   Aromatic ring with 2 nitrogens  .......  : -0.9650

         Corrected Log Koc  .................................. :  0.9847

         Over Correction Adjustment to Lower Limit Log Koc ... :  1.0000

                         Estimated Koc:  10        

                                   NOTE:

     The Koc of this structure may be sensitive to pH!  The estimated

     Koc represents a best-fit to the majority of experimental values;

     however, the Koc may vary significantly with pH.

HYDROWIN Program (v1.67) Results:

================================

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

--------------------------- HYDROWIN v1.67 Results
---------------------------

 Currently, this program can NOT estimate a hydrolysis rate constant for

                the type of chemical structure entered!!

 ONLY Esters, Carbamates, Epoxides, Halomethanes (containing 1-3
halogens)

   and Specific Alkyl Halides can be estimated!!  For more information,

    (Click OVERVIEW in Help  or  see the User's Guide)

              *****   CALCULATION NOT PERFORMED   *****

BCF Program (v2.17) Results:

===========================

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

--------------------------------- Bcfwin v2.17
--------------------------------

Log Kow  (estimated)  :  1.23 

Log Kow (experimental):  not available from database

Log Kow used by BCF estimates:  1.23

Equation Used to Make BCF estimate:

   Log BCF = 0.50 (Ionic; Log Kow dependent)

   Estimated Log BCF =  0.500  (BCF = 3.162)

                            Volatilization From Water 

                            ========================= 

Chemical Name: CGA 210007

Molecular Weight    :  180.18 g/mole 

Water Solubility    :  225 ppm 

Vapor Pressure      :  ----- 

Henry's Law Constant:  3.42E-011 atm-m3/mole  (estimated by Bond SAR
Method) 

                             RIVER             LAKE 

                           ---------         --------- 

Water Depth     (meters):   1                 1          

Wind Velocity    (m/sec):   5                 0.5        

Current Velocity (m/sec):   1                 0.05       

      HALF-LIFE (hours) :   2.298E+007        2.507E+008 

      HALF-LIFE (days ) :   9.575E+005        1.045E+007 

      HALF-LIFE (years) :   2621              2.86E+004  

STP Fugacity Model:  Predicted Fate in a Wastewater Treatment Facility

======================================================================

   (using 10000 hr Bio P,A,S)

PROPERTIES OF: CGA 210007

-------------

Molecular weight (g/mol)                               180.18 

Aqueous solubility (mg/l)                              225 

Vapour pressure (Pa)                                   0 

                (atm)                                  0 

                (mm Hg)                                0 

Henry 's law constant (Atm-m3/mol)                     3.42E-011 

Air-water partition coefficient                        1.39868E-009 

Octanol-water partition coefficient (Kow)              16.9824 

Log Kow                                                1.23 

Biomass to water partition coefficient                 4.19649 

Temperature [deg C]                                    25 

Biodeg rate constants (h^-1),half life in biomass (h) and in 2000 mg/L
MLSS (h):

          -Primary tank        0.01        83.23       10000.00

          -Aeration tank       0.01        83.23       10000.00

          -Settling tank       0.01        83.23       10000.00

 STP Overall Chemical Mass Balance:

 ---------------------------------

                             g/h               mol/h          percent

 

Influent                    1.00E+001         5.6E-002        100.00

 

Primary sludge              2.90E-002         1.6E-004         0.29

Waste sludge                1.53E-001         8.5E-004         1.53

Primary volatilization      1.86E-008         1.0E-010         0.00

Settling volatilization     5.08E-008         2.8E-010         0.00

Aeration off gas            1.25E-007         6.9E-010         0.00

Primary biodegradation      1.77E-003         9.8E-006         0.02

Settling biodegradation     5.30E-004         2.9E-006         0.01

Aeration biodegradation     6.98E-003         3.9E-005         0.07

 

Final water effluent        9.81E+000         5.4E-002        98.09

 

Total removal               1.91E-001         1.1E-003         1.91

Total biodegradation        9.27E-003         5.1E-005         0.09

Level III Fugacity Model (Full-Output):

=======================================

  Chem Name   : CGA 210007

  Molecular Wt: 180.18

  Henry's LC  : 3.42e-011 atm-m3/mole (Henrywin program)

  Vapor Press : 9.48e-007 mm Hg  (Mpbpwin program)

  Liquid VP   : 1.95e-005 mm Hg  (super-cooled)

  Melting Pt  : 158 deg C (Mpbpwin program)

  Log Kow     : 1.23  (Kowwin program)

  Soil Koc    : 6.96  (calc by model)

           Mass Amount    Half-Life    Emissions

            (percent)        (hr)       (kg/hr)

   Air       0.00078         82.5         1000       

   Water     32.4            360          1000       

   Soil      67.5            720          1000       

   Sediment  0.0688          3.24e+003    0          

             Fugacity    Reaction    Advection   Reaction    Advection

              (atm)      (kg/hr)      (kg/hr)    (percent)   (percent)

   Air       1.9e-014     0.123       0.146       0.0041      0.00488   

   Water     5.77e-016    1.17e+003   608         39          20.3      

   Soil      2.86e-014    1.22e+003   0           40.7        0         

   Sediment  5.25e-016    0.276       0.0258      0.00921     0.000861  

   Persistence Time: 626 hr

   Reaction Time:    785 hr

   Advection Time:   3.09e+003 hr

   Percent Reacted:  79.7

   Percent Advected: 20.3

   Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):

      Air:      82.49

      Water:    360

      Soil:     720

      Sediment: 3240

        Biowin estimate: 2.889  (weeks       )

   Advection Times (hr):

      Air:      100

      Water:    1000

      Sediment: 5e+004

------------------------------------------------------------------------
------

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

------------------------------ EPI SUMMARY (v3.20)
--------------------------

 Physical Property Inputs:

    Water Solubility (mg/L):   225

    Vapor Pressure (mm Hg) :   ------

    Henry LC (atm-m3/mole) :   ------

    Log Kow (octanol-water):   ------

    Boiling Point (deg C)  :   ------

    Melting Point (deg C)  :   ------

KOWWIN Program (v1.67) Results:

===============================

                  Log Kow(version 1.67 estimate): 1.23

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

-------+-----+--------------------------------------------+---------+---
-----

 TYPE  | NUM |        LOGKOW FRAGMENT DESCRIPTION         |  COEFF  | 
VALUE 

-------+-----+--------------------------------------------+---------+---
-----

 Frag  |  6  |  Aromatic Carbon                           | 0.2940  | 
1.7640

 Frag  |  1  |  -COOH   [acid, aromatic attach]           |-0.1186  |
-0.1186

 Frag  |  1  |  Aromatic Sulfur                           | 0.4082  | 
0.4082

 Frag  |  2  |  Aromatic Nitrogen [5-member ring]         |-0.5262  |
-1.0524

 Const |     |  Equation Constant                         |         | 
0.2290

-------+-----+--------------------------------------------+---------+---
-----

                                                         Log Kow   =  
1.2302

MPBPWIN (v1.42) Program Results:

===============================

Experimental Database Structure Match:  no data

 

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

------------------------ SUMMARY MPBPWIN v1.42 --------------------

Boiling Point:  382.78 deg C (Adapted Stein and Brown Method)

Melting Point:  349.84 deg C (Adapted Joback Method)

Melting Point:  109.84 deg C (Gold and Ogle Method)

Mean Melt Pt :  229.84 deg C (Joback; Gold,Ogle Methods)

  Selected MP:  157.84 deg C (Weighted Value)

Vapor Pressure Estimations (25 deg C):

  (Using BP: 382.78 deg C (estimated))

  (Using MP: 157.84 deg C (estimated))

    VP:  2.73E-007 mm Hg (Antoine Method)

    VP:  9.48E-007 mm Hg (Modified Grain Method)

    VP:  2.14E-006 mm Hg (Mackay Method)

  Selected VP:  9.48E-007 mm Hg (Modified Grain Method)

  Subcooled liquid VP:  2.17E-005 mm Hg (25 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------

 TYPE  | NUM |  BOIL DESCRIPTION  |  COEFF   |  VALUE  

-------+-----+--------------------+----------+---------

 Group |  1  |  -COOH (acid)      |  169.83  |  169.83

 Group |  1  |  -S-   (ring)      |   69.00  |   69.00

 Group |  3  |  CH (aromatic)     |   28.53  |   85.59

 Group |  1  |  -C (aromatic)     |   30.76  |   30.76

 Group |  2  |  C (3a aromatic)   |   45.46  |   90.92

 Group |  2  |  N (aromatic)      |   39.88  |   79.76

 Corr  |  1  |  Other aaN-aaN     |   55.00  |   55.00

   *   |     |  Equation Constant |          |  198.18

=============+====================+==========+=========

RESULT-uncorr|  BOILING POINT in deg Kelvin  |  779.04

RESULT- corr |  BOILING POINT in deg Kelvin  |  655.94

             |  BOILING POINT in deg C       |  382.78

-------------------------------------------------------

-------+-----+--------------------+----------+---------

 TYPE  | NUM |  MELT DESCRIPTION  |  COEFF   |  VALUE  

-------+-----+--------------------+----------+---------

 Group |  1  |  -COOH (acid)      |  155.50  |  155.50

 Group |  1  |  -S-   (ring)      |   73.93  |   73.93

 Group |  3  |  CH (aromatic)     |    8.13  |   24.39

 Group |  1  |  -C (aromatic)     |   37.02  |   37.02

 Group |  2  |  C (3a aromatic)   |   37.02  |   74.04

 Group |  2  |  N (aromatic)      |   68.40  |  136.80

   *   |     |  Equation Constant |          |  122.50

=============+====================+==========+=========

   RESULT    |  MELTING POINT in deg Kelvin  |  624.18

 RESULT-limit|  MELTING POINT in deg Kelvin  |  623.00

             |  MELTING POINT in deg C       |  349.84

-------------------------------------------------------

Water Sol from Kow (WSKOW v1.41) Results:

========================================

          Water Sol: 4891 mg/L

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

---------------------------------- WSKOW v1.41 Results
------------------------

Log Kow  (estimated)  :  1.23 

Log Kow (experimental):  not available from database

Log Kow used by Water solubility estimates:  1.23

Equation Used to Make Water Sol estimate:

   Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

       (used when Melting Point NOT available)

      Correction(s):         Value

      --------------------   -----

       Acid, aromatic        0.000

   Log Water Solubility  (in moles/L) :  -1.566

   Water Solubility at 25 deg C (mg/L):  4891

WATERNT Program (v1.01) Results:

===============================

                  Water Sol (v1.01 est): 5163.9 mg/L

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

-------+-----+--------------------------------------------+----------+--
-------

 TYPE  | NUM |    WATER SOLUBILITY FRAGMENT DESCRIPTION   |  COEFF   | 
VALUE  

-------+-----+--------------------------------------------+----------+--
-------

 Frag  |  3  |  Aromatic Carbon  (C-H type)               |-0.3359   |
-1.0076

 Frag  |  1  |  -COOH   [acid, aromatic attach]           | 0.0568   | 
0.0568

 Frag  |  1  |  Aromatic Sulfur                           |-0.2743   |
-0.2743

 Frag  |  3  |  Aromatic Carbon  (C-substituent type)     |-0.5400   |
-1.6199

 Frag  |  2  |  Aromatic Nitrogen [5-member ring]         | 0.5265   | 
1.0530

 Const |     |  Equation Constant                         |          | 
0.2492

-------+-----+--------------------------------------------+----------+--
-------

                              Log Water Sol (moles/L) at 25 dec C  =  
-1.5427

                              Water Solubility (mg/L) at 25 dec C  =  
5163.9

ECOSAR Program (v0.99h) Results:

===============================

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

CAS Num: 

ChemID1: 

ChemID2: 

ChemID3: 

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

Log Kow: 1.23  (KowWin estimate)

Melt Pt:  

Wat Sol: 225 mg/L  (measured)

ECOSAR v0.99h Class(es) Found

------------------------------

Neutral Organics-acid

                                                                   
Predicted

ECOSAR Class                 Organism            Duration  End Pt   mg/L
(ppm)

===========================  ==================  ========  ======  
==========

Neutral Organic SAR        : Fish                14-day    LC50    
1133.395 *

(Baseline Toxicity)

--> Acid moeity found: Predicted values multiplied by 10

Neutral Organics-acid      : Fish                96-hr     LC50    
7071.494 *

Neutral Organics-acid      : Fish                14-day    LC50   
11333.946 *

Neutral Organics-acid      : Daphnid             48-hr     LC50    
7184.741 *

Neutral Organics-acid      : Green Algae         96-hr     EC50    
4296.958 *

Neutral Organics-acid      : Fish                30-day    ChV      
804.658 *

Neutral Organics-acid      : Daphnid             16-day    EC50     
263.094 *

Neutral Organics-acid      : Green Algae         96-hr     ChV      
275.354 *

Neutral Organics-acid      : Fish  (SW)          96-hr     LC50    
1116.378 *

Neutral Organics-acid      : Mysid Shrimp        96-hr     LC50    
3533.550 *

                                                                   mg/kg
(ppm)

                                                                   dry
wt soil

                                                                  
===========

Neutral Organics-acid      : Earthworm           14-day    LC50   
19136.879 *

 Note:  * = asterisk designates: Chemical may not be soluble

        enough to measure this predicted effect.

         Fish and daphnid acute toxicity log Kow cutoff: 5.0

         Green algal EC50 toxicity log Kow cutoff: 6.4

         Chronic toxicity log Kow cutoff: 8.0

         MW cutoff: 1000

HENRY (v3.10) Program Results:

=============================

       Bond Est :  3.42E-011 atm-m3/mole

       Group Est:  Incomplete

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

--------------------------- HENRYWIN v3.10 Results
--------------------------

----------+---------------------------------------------+---------+-----
----- 

   CLASS  |     BOND CONTRIBUTION DESCRIPTION           | COMMENT | 
VALUE

----------+---------------------------------------------+---------+-----
----- 

 HYDROGEN |   3  Hydrogen to Carbon (aromatic) Bonds    |         |
-0.4629

 HYDROGEN |   1  Hydrogen to Oxygen Bonds               |         | 
3.2318

 FRAGMENT |   6  Car-Car                                |         | 
1.5828

 FRAGMENT |   1  Car-CO                                 |         | 
1.2387

 FRAGMENT |   1  Car-Nar                                |         | 
1.6282

 FRAGMENT |   1  Nar-Nar                                | ESTIMATE| 
3.0000

 FRAGMENT |   1  CO-O                                   |         | 
0.0714

 FRAGMENT |   1  Car-Sar                                |         | 
0.3739

 FRAGMENT |   1  Nar-Sar                                | ESTIMATE| 
0.6900

 FACTOR   |   1  Additional aromatic nitrogen(s)        |         |
-2.5000

----------+---------------------------------------------+---------+-----
----- 

 RESULT   |    BOND ESTIMATION METHOD for LWAPC VALUE   |  TOTAL  | 
8.854

----------+---------------------------------------------+---------+-----
----- 

HENRYs LAW CONSTANT at 25 deg C = 3.42E-011 atm-m3/mole

                                = 1.40E-009 unitless

--------+-----------------------------------------------+------------+--
------

        |        GROUP CONTRIBUTION DESCRIPTION         |   COMMENT  | 
VALUE 

--------+-----------------------------------------------+------------+--
------

        |           1  Car (Nar)(Car)(Car)              |  ESTIMATE  |
-0.10

        |           3  Car-H (Car)(Car)                 |            | 
0.33

        |           1  Car (Car)(Car)(CO)               |            |
-0.84

        |           1  CO (O)(Car)                      |            | 
4.57

        |           1  O-H (CO)                         |            | 
1.45

        |              MISSING Value for:  Nar (Sar)(Nar)

        |              MISSING Value for:  Nar (Car)(Nar)

        |              MISSING Value for:  Car (Car)(Sar)(Car)

        |              MISSING Value for:  Sar (Nar)(Car)

--------+-----------------------------------------------+------------+--
------

 RESULT |  GROUP ESTIMATION METHOD for LOG GAMMA VALUE  | INCOMPLETE | 
5.41

--------+-----------------------------------------------+------------+--
------

Henrys LC [VP/WSol estimate using EPI values]:

    HLC:  9.989E-010 atm-m3/mole

    VP:   9.48E-007 mm Hg

    WS:   225 mg/L

Log Octanol-Air (KOAWIN v1.10) Results:

======================================

          Log Koa: 10.084

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

--------------------------- KOAWIN v1.10 Results
--------------------------

Log Koa (octanol/air) estimate:  10.084

    Koa (octanol/air) estimate:  1.215e+010

 Using:

   Log Kow:  1.23  (KowWin est)

   HenryLC:  3.42e-011  atm-m3/mole (HenryWin est)

   Log Kaw:  -8.854  (air/water part.coef.)

 LogKow  : ----  (exp database)

 LogKow  : 1.23 (KowWin estimate)

 Henry LC: --- atm-m3/mole(exp database)

 Henry LC: 3.42e-011 atm-m3/mole (HenryWin bond estimate)

 Log Koa (octanol/air) estimate:  10.084 (from KowWin/HenryWin)

BIOWIN (v4.10) Program Results:

==============================

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

--------------------------- BIOWIN v4.10 Results
----------------------------

   Biowin1 (Linear Model Prediction)    :  Biodegrades Fast

   Biowin2 (Non-Linear Model Prediction):  Biodegrades Fast

   Biowin3 (Ultimate Biodegradation Timeframe):  Weeks

   Biowin4 (Primary  Biodegradation Timeframe):  Days-Weeks

   Biowin5 (MITI Linear Model Prediction)    :  Biodegrades Fast

   Biowin6 (MITI Non-Linear Model Prediction):  Biodegrades Fast

   Biowin7 (Anaerobic Model Prediction):  Biodegrades Fast

   Ready Biodegradability Prediction:  YES

------+-----+--------------------------------------------+---------+----
-----

 TYPE | NUM |       Biowin1 FRAGMENT DESCRIPTION         |  COEFF  | 
VALUE  

------+-----+--------------------------------------------+---------+----
-----

 Frag |  1  |  Aromatic acid   [-C(=O)-OH]               |  0.1769 | 
0.1769

 MolWt|  *  |  Molecular Weight Parameter                |         |
-0.0858

 Const|  *  |  Equation Constant                         |         | 
0.7475

============+============================================+=========+====
=====

   RESULT   |    Biowin1 (Linear Biodeg Probability)     |         | 
0.8386

============+============================================+=========+====
=====

------+-----+--------------------------------------------+---------+----
-----

 TYPE | NUM |       Biowin2 FRAGMENT DESCRIPTION         |  COEFF  | 
VALUE  

------+-----+--------------------------------------------+---------+----
-----

 Frag |  1  |  Aromatic acid   [-C(=O)-OH]               |  2.4224 | 
2.4224

 MolWt|  *  |  Molecular Weight Parameter                |         |
-2.5586

============+============================================+=========+====
=====

   RESULT   |  Biowin2 (Non-Linear Biodeg Probability)   |         | 
0.9465

============+============================================+=========+====
=====

 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades
Fast

 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast

------+-----+--------------------------------------------+---------+----
-----

 TYPE | NUM |       Biowin3 FRAGMENT DESCRIPTION         |  COEFF  | 
VALUE  

------+-----+--------------------------------------------+---------+----
-----

 Frag |  1  |  Aromatic acid   [-C(=O)-OH]               |  0.0879 | 
0.0879

 MolWt|  *  |  Molecular Weight Parameter                |         |
-0.3982

 Const|  *  |  Equation Constant                         |         | 
3.1992

============+============================================+=========+====
=====

   RESULT   |  Biowin3 (Survey Model - Ultimate Biodeg)  |         | 
2.8889

============+============================================+=========+====
=====

------+-----+--------------------------------------------+---------+----
-----

 TYPE | NUM |       Biowin4 FRAGMENT DESCRIPTION         |  COEFF  | 
VALUE  

------+-----+--------------------------------------------+---------+----
-----

 Frag |  1  |  Aromatic acid   [-C(=O)-OH]               |  0.0077 | 
0.0077

 MolWt|  *  |  Molecular Weight Parameter                |         |
-0.2600

 Const|  *  |  Equation Constant                         |         | 
3.8477

============+============================================+=========+====
=====

   RESULT   |   Biowin4 (Survey Model - Primary Biodeg)  |         | 
3.5955

============+============================================+=========+====
=====

 Result Classification:   5.00 -> hours     4.00 -> days    3.00 ->
weeks

  (Primary & Ultimate)    2.00 -> months    1.00 -> longer

------+-----+--------------------------------------------+---------+----
-----

 TYPE | NUM |       Biowin5 FRAGMENT DESCRIPTION         |  COEFF  | 
VALUE  

------+-----+--------------------------------------------+---------+----
-----

 Frag |  1  |  Aromatic acid   [-C(=O)-OH]               |  0.3770 | 
0.3770

 Frag |  3  |  Aromatic-H                                |  0.0082 | 
0.0247

 MolWt|  *  |  Molecular Weight Parameter                |         |
-0.5360

 Const|  *  |  Equation Constant                         |         | 
0.7121

============+============================================+=========+====
=====

   RESULT   |  Biowin5 (MITI Linear Biodeg Probability)  |         | 
0.5777

============+============================================+=========+====
=====

------+-----+--------------------------------------------+---------+----
-----

 TYPE | NUM |       Biowin6 FRAGMENT DESCRIPTION         |  COEFF  | 
VALUE  

------+-----+--------------------------------------------+---------+----
-----

 Frag |  1  |  Aromatic acid   [-C(=O)-OH]               |  2.4449 | 
2.4449

 Frag |  3  |  Aromatic-H                                |  0.1201 | 
0.3604

 MolWt|  *  |  Molecular Weight Parameter                |         |
-5.2016

============+============================================+=========+====
=====

   RESULT   |Biowin6 (MITI Non-Linear Biodeg Probability)|         | 
0.5323

============+============================================+=========+====
=====

 A Probability Greater Than or Equal to 0.5 indicates --> Readily
Degradable

 A Probability Less Than 0.5 indicates --> NOT Readily Degradable

------+-----+--------------------------------------------+---------+----
-----

 TYPE | NUM |       Biowin7 FRAGMENT DESCRIPTION         |  COEFF  | 
VALUE  

------+-----+--------------------------------------------+---------+----
-----

 Frag |  1  |  Aromatic acid   [-C(=O)-OH]               |  0.2656 | 
0.2656

 Frag |  3  |  Aromatic-H                                | -0.0954 |
-0.2863

 Const|  *  |  Equation Constant                         |         | 
0.8361

============+============================================+=========+====
=====

   RESULT   |   Biowin7 (Anaerobic Linear Biodeg Prob)   |         | 
0.8154

============+============================================+=========+====
=====

 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades
Fast

 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast

BioHCwin (v1.01) Program Results:

==============================

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

-------------------------- BioHCwin v1.01 Results
---------------------------

  NO Estimate Possible ... Structure NOT a Hydrocarbon

    (Contains atoms other than C, H or S (-S-))

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

  Vapor pressure (liquid/subcooled):  0.00289 Pa (2.17E-005 mm Hg)

  Log Koa (Koawin est  ): 10.084

   Kp (particle/gas partition coef. (m3/ug)):

       Mackay model           :  0.00104 

       Octanol/air (Koa) model:  0.00298 

   Fraction sorbed to airborne particulates (phi):

       Junge-Pankow model     :  0.0361 

       Mackay model           :  0.0766 

       Octanol/air (Koa) model:  0.192 

AOP Program (v1.92) Results:

===========================

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS
-------------------

Hydrogen Abstraction       =   0.0000 E-12 cm3/molecule-sec

Reaction with N, S and -OH =   0.5200 E-12 cm3/molecule-sec

Addition to Triple Bonds   =   0.0000 E-12 cm3/molecule-sec

Addition to Olefinic Bonds =   0.0000 E-12 cm3/molecule-sec

Addition to Aromatic Rings =   0.0000 E-12 cm3/molecule-sec

**Addition to Fused Rings    =   2.5919 E-12 cm3/molecule-sec

   OVERALL OH Rate Constant =   3.1119 E-12 cm3/molecule-sec

   HALF-LIFE =     3.437 Days (12-hr day; 1.5E6 OH/cm3)

   HALF-LIFE =    41.246 Hrs

........................  ** Designates Estimation(s) Using ASSUMED
Value(s)

------------------- SUMMARY (AOP v1.91): OZONE REACTION
----------------------

               ******  NO OZONE REACTION ESTIMATION ******

               (ONLY Olefins and Acetylenes are Estimated)

Experimental Database:  NO Structure Matches

Fraction sorbed to airborne particulates (phi): 0.0563 (Junge,Mackay)

    Note: the sorbed fraction may be resistant to atmospheric oxidation

PCKOC Program (v1.66) Results:

=============================

                   Koc (estimated): 10

                 Koc may be sensitive to pH!

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

--------------------------- PCKOCWIN v1.66 Results
---------------------------

         First Order Molecular Connectivity Index  ........... :  5.788

         Non-Corrected Log Koc  .............................. :  3.7009

         Fragment Correction(s):

                  *   Organic Acid  (-CO-OH)  ...............  : -1.7512

                  1   Aromatic ring with 2 nitrogens  .......  : -0.9650

         Corrected Log Koc  .................................. :  0.9847

         Over Correction Adjustment to Lower Limit Log Koc ... :  1.0000

                         Estimated Koc:  10        

                                   NOTE:

     The Koc of this structure may be sensitive to pH!  The estimated

     Koc represents a best-fit to the majority of experimental values;

     however, the Koc may vary significantly with pH.

HYDROWIN Program (v1.67) Results:

================================

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

--------------------------- HYDROWIN v1.67 Results
---------------------------

 Currently, this program can NOT estimate a hydrolysis rate constant for

                the type of chemical structure entered!!

 ONLY Esters, Carbamates, Epoxides, Halomethanes (containing 1-3
halogens)

   and Specific Alkyl Halides can be estimated!!  For more information,

    (Click OVERVIEW in Help  or  see the User's Guide)

              *****   CALCULATION NOT PERFORMED   *****

BCF Program (v2.17) Results:

===========================

SMILES : n1nc2cccc(C(=O)O)c2s1

CHEM   : CGA 210007

MOL FOR: C7 H4 N2 O2 S1 

MOL WT : 180.18

--------------------------------- Bcfwin v2.17
--------------------------------

Log Kow  (estimated)  :  1.23 

Log Kow (experimental):  not available from database

Log Kow used by BCF estimates:  1.23

Equation Used to Make BCF estimate:

   Log BCF = 0.50 (Ionic; Log Kow dependent)

   Estimated Log BCF =  0.500  (BCF = 3.162)

                            Volatilization From Water 

                            ========================= 

Chemical Name: CGA 210007

Molecular Weight    :  180.18 g/mole 

Water Solubility    :  225 ppm 

Vapor Pressure      :  ----- 

Henry's Law Constant:  3.42E-011 atm-m3/mole  (estimated by Bond SAR
Method) 

                             RIVER             LAKE 

                           ---------         --------- 

Water Depth     (meters):   1                 1          

Wind Velocity    (m/sec):   5                 0.5        

Current Velocity (m/sec):   1                 0.05       

      HALF-LIFE (hours) :   2.298E+007        2.507E+008 

      HALF-LIFE (days ) :   9.575E+005        1.045E+007 

      HALF-LIFE (years) :   2621              2.86E+004  

STP Fugacity Model:  Predicted Fate in a Wastewater Treatment Facility

======================================================================

   (using 10000 hr Bio P,A,S)

PROPERTIES OF: CGA 210007

-------------

Molecular weight (g/mol)                               180.18 

Aqueous solubility (mg/l)                              225 

Vapour pressure (Pa)                                   0 

                (atm)                                  0 

                (mm Hg)                                0 

Henry 's law constant (Atm-m3/mol)                     3.42E-011 

Air-water partition coefficient                        1.39868E-009 

Octanol-water partition coefficient (Kow)              16.9824 

Log Kow                                                1.23 

Biomass to water partition coefficient                 4.19649 

Temperature [deg C]                                    25 

Biodeg rate constants (h^-1),half life in biomass (h) and in 2000 mg/L
MLSS (h):

          -Primary tank        0.01        83.23       10000.00

          -Aeration tank       0.01        83.23       10000.00

          -Settling tank       0.01        83.23       10000.00

 STP Overall Chemical Mass Balance:

 ---------------------------------

                             g/h               mol/h          percent

 

Influent                    1.00E+001         5.6E-002        100.00

 

Primary sludge              2.90E-002         1.6E-004         0.29

Waste sludge                1.53E-001         8.5E-004         1.53

Primary volatilization      1.86E-008         1.0E-010         0.00

Settling volatilization     5.08E-008         2.8E-010         0.00

Aeration off gas            1.25E-007         6.9E-010         0.00

Primary biodegradation      1.77E-003         9.8E-006         0.02

Settling biodegradation     5.30E-004         2.9E-006         0.01

Aeration biodegradation     6.98E-003         3.9E-005         0.07

 

Final water effluent        9.81E+000         5.4E-002        98.09

 

Total removal               1.91E-001         1.1E-003         1.91

Total biodegradation        9.27E-003         5.1E-005         0.09

Level III Fugacity Model (Full-Output):

=======================================

  Chem Name   : CGA 210007

  Molecular Wt: 180.18

  Henry's LC  : 3.42e-011 atm-m3/mole (Henrywin program)

  Vapor Press : 9.48e-007 mm Hg  (Mpbpwin program)

  Liquid VP   : 1.95e-005 mm Hg  (super-cooled)

  Melting Pt  : 158 deg C (Mpbpwin program)

  Log Kow     : 1.23  (Kowwin program)

  Soil Koc    : 6.96  (calc by model)

           Mass Amount    Half-Life    Emissions

            (percent)        (hr)       (kg/hr)

   Air       0.00078         82.5         1000       

   Water     32.4            360          1000       

   Soil      67.5            720          1000       

   Sediment  0.0688          3.24e+003    0          

             Fugacity    Reaction    Advection   Reaction    Advection

              (atm)      (kg/hr)      (kg/hr)    (percent)   (percent)

   Air       1.9e-014     0.123       0.146       0.0041      0.00488   

   Water     5.77e-016    1.17e+003   608         39          20.3      

   Soil      2.86e-014    1.22e+003   0           40.7        0         

   Sediment  5.25e-016    0.276       0.0258      0.00921     0.000861  

   Persistence Time: 626 hr

   Reaction Time:    785 hr

   Advection Time:   3.09e+003 hr

   Percent Reacted:  79.7

   Percent Advected: 20.3

   Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):

      Air:      82.49

      Water:    360

      Soil:     720

      Sediment: 3240

        Biowin estimate: 2.889  (weeks       )

   Advection Times (hr):

      Air:      100

      Water:    1000

      Sediment: 5e+004

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