S-allyl O-pentyl dithiocarbonate

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:

S-allyl O-pentyl dithiocarbonate

EC Number:

220-977-9

EC Name:

S-allyl O-pentyl dithiocarbonate

Cas Number:

2956-12-9

Molecular formula:

C9H16OS2

IUPAC Name:

(pentyloxy)(prop-2-en-1-ylsulfanyl)methanethione

Study design

Test substance input data:

- Parameters as per physicochemical summary data.
-Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 4.261
Water: 360
Soil: 720
Sediment: 3240

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 (%):

0.498

Water (%):

26.2

Soil (%):

73.1

Sediment (%):

0.205

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   : Carbonic acid, dithio-, S-allyl O-pentyl ester

 Molecular Wt: 204.35

 Henry's LC  : 2.4e-005 atm-m3/mole (Henrywin program)

 Vapor Press : 0.00316 mm Hg  (Mpbpwin program)

 Liquid VP   : 0.0057 mm Hg  (super-cooled)

 Melting Pt  : 50.9 deg C (Mpbpwin program)

 Log Kow     : 3.33  (Kowwin program)

 Soil Koc    : 153  (KOCWIN MCI method)

 

TABLE 1

	Mass Amount (percent)	Half-Life (hr)	Emissions   (kg/hr)
Air	0.498	4.26	1000
Water	26.2	360	1000
Soil	73.1	720	1000
Sediment	0.205	3.24e+003	0

 

TABLE 2A

	Fugacity (atm)	Reaction (kg/hr)	Advection (kg/hr)	Reaction (percent)	Advection (percent)
Air	7.66e-012	1.04e+003	64.1	34.7	2.14
Water	1.98e-010	649	337	21.6	11.2
Soil	1.54e-009	907	0	30.2	0
Sediment	1.66e-010	0.566	0.0529	0.0189	0.00176

 

 

 Persistence Time: 429 hr

  Reaction Time:    496 hr

  Advection Time:   3.21e+003 hr

  Percent Reacted:  86.6

  Percent Advected: 13.4

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

     Air:      4.261

     Water:    360

     Soil:     720

     Sediment: 3240

       Biowin estimate: 3.046  (weeks       )

  Advection Times (hr):

     Air:      100

     Water:    1000

     Sediment: 5e+004

Advection Times (hr):

Air: 100

Water: 1000

Sediment: 5e+004

Applicant's summary and conclusion

Conclusions:

S-allyl O-pentyl dithiocarbonate has no affinity to be in air and sediment. The direct emissions to soil and surface water are significant, therefore S-allyl O-pentyl dithiocarbonate 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  1.98e-010 (atm), in air (atm)   7.66e-012 and soil   1.54e-009 (atm) and sediment to be   1.66e-010 (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.