Registration Dossier

Administrative data

Endpoint:
distribution modelling
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
supporting study
Study period:
September 5, 2012
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method

Data source

Referenceopen allclose all

Reference Type:
other: software
Title:
Unnamed
Year:
2012
Reference Type:
other company data
Title:
Unnamed
Year:
2012
Report Date:
2012

Materials and methods

Model:
calculation according to Mackay, Level III
Calculation programme:
EPI Suite v4.11
Release year:
2 012
Media:
other: air - water - soil - sediment

Test material

Reference
Name:
Unnamed
Type:
Constituent

Study design

Test substance input data:
SMILES: O=C(OCC(CC)CCCC)c1cc(ccc1C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC

Melting Point (exp.): -43 deg C
Boiling Point (exp.): 355 deg C
Vapor Pressure (exp.): 5.1E-10 mm Hg
Log Kow (exp.): 8.00
Soil Koc (exp.): 9.13E+22 L/Kg
Henry LC (calc.): 4.99E-07 atm-m3/mole

Results and discussion

Percent distribution in media

Air (%):
0.445
Water (%):
4.99
Soil (%):
33.7
Sediment (%):
60.9

Any other information on results incl. tables

Chem Name: tris(2-ethylhexyl) benzene-1, 2, 4-tricarboxylate

Molecular Wt: 546.79

Henry's LC: 4.99e-007 atm-m3/mole (user-entered)

Vapor Press: 5.1e-010 mm Hg (user-entered)

Log Kow: 8.00 (user-entered)

Soil Koc: 9.13e+022 (user-entered)

 

----------------------- Level III Fugacity Model -----------------------

 

 

Mass Amount (%)

Half-Life (hr)

Emissions (kg/hr)

Air

0.445

11.8

1000

Water

4.99

208

1000

Soil

33.7

416

1000

Sediment

60.9

1870

0

 

 

Fugacity (atm)

Reaction (kg/hr)

Advection (kg/hr)

Reaction (%)

Advection (%)

Air

2.56e-015

596

101

19.9

3.37

Water

3.78e-030

378

113

12.6

3.78

Soil

1.77e-032

1270

0

42.4

0

Sediment

1.44e-030

512

27.7

17.1

0.922

 

 

Persistence Time

757 hr

Reaction Time

823 hr

Advection Time

9380 hr

Percent Reacted

91.9

Percent Advected

8.07

 

 

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

Air

11.75

Water

208.1

Soil

416.2

Sediment

1873

 

Biowin estimate

3.306 (days-weeks )

 

Advection Times (hr)

Air

100

Water

1000

Sediment

50000

Applicant's summary and conclusion

Conclusions:
Distribution in environmental compartments has been calculated using a Fugacity model, under the emission scenario of 1000 kg/h into each of air, water and soil compartments, according to Mackay, Level III. Distribution in various environmental compartments was estimated as: Air= 0.445%; Water= 4.99%; Soil= 33.7% and Sediment= 60.9%.
Sediment and soil were found to be the major target compartments.
Executive summary:

Distribution in environmental compartments has been calculated using a Fugacity model, under the emission scenario of 1000 kg/h into each of air, water and soil compartments, according to Mackay, Level III. Distribution in various environmental compartments was estimated as: Air= 0.445%; Water= 4.99%; Soil= 33.7% and Sediment= 60.9%.

Sediment and soil were found to be the major target compartments.