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EC number: 413-860-0 | CAS number: 1187-74-2 ACETONYLBERNSTEINSÄUREESTER; ASE
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Study period:
- September 28, 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Estimation method using accepted calculation method.
Data source
Referenceopen allclose all
- Reference Type:
- other: software
- Title:
- Unnamed
- Year:
- 2 011
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 012
- Report date:
- 2012
Materials and methods
- Model:
- calculation according to Mackay, Level III
- Calculation programme:
- EPI Suite v4.10
- Release year:
- 2 011
- Media:
- other: air - water - soil - sediment(s)
Test material
- Reference substance name:
- Diethyl 4-oxopentane-1,2-dicarboxylate
- EC Number:
- 413-860-0
- EC Name:
- Diethyl 4-oxopentane-1,2-dicarboxylate
- Cas Number:
- 1187-74-2
- Molecular formula:
- C11H18O5
- IUPAC Name:
- 1,4-diethyl 2-(2-oxopropyl)butanedioate
- Details on test material:
- SMILES: O=C(OCC)CC(C(=O)OCC)CC(=O)C
Constituent 1
Study design
- Test substance input data:
- Melting Point (exp.): -65 deg C
Vapor Pressure (exp.): 0.0018 mm Hg at 25 deg C
Log Kow (exp.): 1.3
Henry LC (calc.): 4.53E-10 atm-m3/mole
Results and discussion
Percent distribution in media
- Air (%):
- 0.01
- Water (%):
- 30.6
- Soil (%):
- 69.3
- Sediment (%):
- 0.07
Any other information on results incl. tables
Compound Being Estimated:
Chem Name: diethyl 4-oxopentane-1,2-dicarboxylate
Molecular Wt: 230.26
Henry's LC: 4.53e-010 atm-m3/mole (user-entered)
Vapor Press: 0.0018 mm Hg (user-entered)
Log Kow: 1.3 (user-entered)
Soil Koc: 10 (KOCWIN MCI method)
--------------------------- Fugacity Results ---------------------------
|
Mass Amount (%) |
Half-Life (hr) |
Emissions (kg/hr) |
Air |
0.00962 |
34.1 |
1000 |
Water |
30.6 |
360 |
1000 |
Soil |
69.3 |
720 |
1000 |
Sediment |
0.0689 |
3.240 |
0 |
|
Fugacity (atm) |
Reaction (kg/hr) |
Advection (kg/hr) |
Reaction (%) |
Advection (%) |
Air |
1.96e-013 |
3.75 |
1.85 |
0.125 |
0.0615 |
Water |
5.77e-015 |
1130 |
586 |
37.6 |
19.5 |
Soil |
2.69e-013 |
1280 |
0 |
42.6 |
0 |
Sediment |
5.24e-015 |
0.282 |
0.0264 |
0.00941 |
0.00088 |
Persistence Time |
639 hr |
Reaction Time |
795 hr |
Advection Time |
3260 hr |
Percent Reacted |
80.4 |
Percent Advected |
19.6 |
Half-Lives (hr) based upon Biowin (Ultimate) and Aopwin |
|
Air |
34.1 |
Water |
360 |
Soil |
720 |
Sediment |
3240 |
Biowin estimate |
2.948 (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 according to Mackay, Level III. Soil and water were then found to be the major target compartments.
- Executive summary:
Distribution in environmental compartments has been calculated using a Fugacity model according to Mackay, Level III. Soil and water were then found to be the major target compartments.
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