O-isopropyl ethylthiocarbamate

Distribution modelling

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

Test material information

Constituent 1

Reference substance name:

O-isopropyl ethylthiocarbamate

EC Number:

205-517-7

EC Name:

O-isopropyl ethylthiocarbamate

Cas Number:

141-98-0

Molecular formula:

C6H13NOS

IUPAC Name:

N-ethyl(propan-2-yloxy)carbothioamide

Test material form:

liquid

Details on test material:

IPETC is prepared through reacting ethoxycarbonyl isothiocyanate/ Ethyl isothiocyanatoformate (CAS 16182-04-0) with propan-2-ol/ isopropyl alcohol (CAS Number 67-63-0) and Butan-1-ol/ butyl alcohol (CAS Number 71-36-3).

IPETC/O-isopropyl ethylthiocarbamate contains propan-2-ol (CAS number 67-63-0) and Butan-1-ol (CAS number 67-63-0) which are an integral part of the substance.
Propan-2-ol (CAS number 67-63-0) and Butan-1-ol (CAS number 67-63-0) are both reagents used in the manufacture of IPETC/O-isopropyl ethylthiocarbamate. Therefore, Propan-2-ol (CAS number 67-63-0) and Butan-1-ol (CAS number 67-63-0) need to be considered in the assessment of IPETC/O-isopropyl ethylthiocarbamate.

EC Name: propan-2-ol
CAS Number :67-63-0
EC Number:200-661-7
CAS Name: isopropyl alcohol

EC Name: Butan-1-ol
CAS Number : 71-36-3
EC Number: 200-751-6
CAS Name: butyl alcohol

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.