Registration Dossier

Administrative data

Endpoint:
distribution modelling
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
not applicable
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
QSAR prediction: .US EPA accepted QSAR method for organic chemicals properties assessment. Recognised method of fugacity calculations.

Data source

Reference
Reference Type:
other: QSAR
Title:
EPI Suite v 4.1/Level III Fugacity Model
Author:
US EPA
Year:
2014
Bibliographic source:
http://epa.gov/oppt/exposure/pubs/episuite.htm

Materials and methods

Model:
calculation according to Mackay, Level III
Calculation programme:
EPI Suite v 4.1/Level III Fugacity Model
Release year:
2 014
Media:
other: all

Test material

Constituent 1
Chemical structure
Reference substance name:
Reaction mass of propan-2-ol and butan-1-ol and O-isopropyl ethylthiocarbamate
EC Number:
943-680-2
Molecular formula:
C6H13NOS
IUPAC Name:
Reaction mass of propan-2-ol and butan-1-ol and O-isopropyl ethylthiocarbamate
Test material form:
liquid
Details on test material:
EC Name: O-isopropyl ethylthiocarbamate
Isopropyl Ethyl Thionocarbamate
CAS Number:141-98-0
EC Number:205-517-7
Common name:Isopropyl Ethyl Thionocarbamate (IPETC)

Study design

Test substance input data:
- Parameters as per physicochemical summary data.
- Reaction half-life estimates for:
- Air:5.61 hr (from AOPWIN)
- Water: 360 hr (Based on Biowin)
- Soil: 720 hr
- Sediment: 3240 hr

Assumed emissions: Four simulations as per results below
Environmental properties:
- Environmental compartment sizes and character as per the TGD

Results and discussion

Percent distribution in media

Air (%):
0.603
Water (%):
28.9
Soil (%):
70.4
Sediment (%):
0.146
Susp. sediment (%):
0
Biota (%):
0
Aerosol (%):
0
Other distribution results:
The figures above represent the first emission scenario shown below

Any other information on results incl. tables

Level III Fugacity Model (Full-Output):

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

Chem Name : Carbamothioic acid, ethyl-, O-(1-methylethyl) ester

Molecular Wt: 147.24

Henry's LC : 4.71e-006 atm-m3/mole (Henrywin program)

Vapor Press : 0.68 mm Hg (Mpbpwin program)

Log Kow : 3.32 (Kowwin program)

Soil Koc : 79.2 (KOCWIN MCI method)

 

TABLE 1

 

Mass Amount

(percent)

Half-Life

(hr)

Emissions

 

(kg/hr)

Air

0.603  

5.61

1000

 

Water

28.9

360

1000

 

Soil

70.4

720

1000

 

Sediment

0.146

3.24e+003

0

 

TABLE 2A

 

Fugacity

(atm)

Reaction

(kg/hr)

Advection

(kg/hr)

Reaction

(percent)

Advection

(percent)

Air

1.29e-011  

960

77.7 

32 

2.59

Water    

5.95e-011

717 

372

23.9

12.4 

Soil

7.32e-010

873

0

29.1       

0

Sediment

5.18e-011

0.402  

0.0376  

0.0134 

0.00125

 

 

 Persistence Time: 430 hr

Reaction Time: 505 hr

Advection Time: 2.86e+003 hr

Percent Reacted: 85

Percent Advected: 15

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

Air: 5.609

Water: 360

Soil: 720

Sediment: 3240

Biowin estimate: 2.874 (weeks )

Advection Times (hr):

Air: 100

Water: 1000

Sediment: 5e+004

Applicant's summary and conclusion

Conclusions:
Isopropyl Ethyl Thionocarbamate (IPETC ) has no affinity to be in air and sediment. The direct emissions to soil and surface water are significant, therefore Isopropyl Ethyl Thionocarbamate (IPETC ) will be almost exclusively be found in soil and surface water.
Executive summary:

Mackay fugacity modelling (level 3) indicates that, taking into account degradation and using inflow parameters which are consistent with the known production tonnage of this substance in, fugacity coefficient indicates that environmental concentrations in water are predicted to be 5.95e-011 (atm), in air (atm)  1.29e-011and soil  7.32e-010 (atm) and sediment to be  5.18e-011 (atm).

These are negligible low levels. This can be considered a worse case prediction as it assumes all product is emitted with no emission control systems used.