Potassium 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:

2 011

Media:

other: all

Test material

Test material information

Constituent 1

Reference substance name:

Potassium O-pentyl dithiocarbonate

EC Number:

220-329-5

EC Name:

Potassium O-pentyl dithiocarbonate

Cas Number:

2720-73-2

Molecular formula:

C6H12OS2.K

IUPAC Name:

potassium O-pentyl dithiocarbonate

Test material form:

solid: compact

Details on test material:

SMILES : S=C(S(K))OCCCCCCHEM : Carbonodithioic acid, O-pentyl ester, potassium saltMOL FOR: C6 H11 O1 S2 K1 MOL WT : 202.37

Study design

Test substance input data:

- Parameters as per physicochemical summary data.
- Reaction half-life estimates for:
- Air: 18.66 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

Water (%):

25.6

Soil (%):

74.4

Sediment (%):

0.073

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  : Carbonodithioic acid, O-pentyl ester, potassium salt

 Molecular Wt: 202.37

 Henry's LC : 4.72e-016 atm-m3/mole (calc VP/Wsol)

 Vapor Press : 3.39e-010 mm Hg (Mpbpwin program)

 Liquid VP  : 2.36e-008 mm Hg (super-cooled)

 Melting Pt : 211 deg C (Mpbpwin program)

 Log Kow    : -0.76 (Kowwin program)

 Soil Koc   : 24.2 (KOCWIN MCI method)

 

TABLE 1

	Mass Amount (percent)	Half-Life (hr)	Emissions   (kg/hr)
Air	3.69e-007	18.7	1000
Water	25.6	360	1000
Soil	74.4	720	1000
Sediment	0.0727	3.24e+003	0

 

TABLE 2A

	Fugacity (atm)	Reaction (kg/hr)	Advection (kg/hr)	Reaction (percent)	Advection (percent)
Air	2.33e-019	0.000281	7.57e-005	9.38e-006	2.52e-006
Water	6.11e-021	1.01e+003	524	33.6	17.5
Soil	2.24e-019	1.47e+003	0	48.9	0
Sediment	5.5e-021	0.319	0.0298	0.0106	0.000993

 

 

Persistence Time: 683 hr

  Reaction Time:   828 hr

  Advection Time:  3.91e+003 hr

  Percent Reacted: 82.5

  Percent Advected: 17.5

 

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

     Air:     18.66

     Water:   360

     Soil:    720

     Sediment: 3240

       Biowin estimate: 3.050 (weeks)

 

  Advection Times (hr):

     Air:     100

     Water:   1000

     Sediment: 5e+004

Applicant's summary and conclusion

Conclusions:

Potassium amyl xanthate has no affinity to be in air and sediment. The direct emissions to soil and surface water are significant, therefore Potassium amyl xanthate 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 6.11e-021  (atm), in air (atm)   2.33e-019   and soil   2.24e-019    (atm) and sediment to be  5.5e-021  (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.