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EC number: 222-020-0 | CAS number: 3319-31-1
Distribution modelling
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
- Justification for type of information:
- See the attached justification.
Data source
Referenceopen allclose all
- Reference Type:
- other: software
- Title:
- Unnamed
- Year:
- 2 012
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 012
- 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 substance name:
- Tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate
- EC Number:
- 222-020-0
- EC Name:
- Tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate
- Cas Number:
- 3319-31-1
- Molecular formula:
- C33H54O6
- IUPAC Name:
- tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate
Constituent 1
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.
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