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EC number: 246-644-8 | CAS number: 25134-21-8
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- supporting study
- Study period:
- October 30, 2017
- 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:
- 2 012
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
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:
- 5-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
- Molecular formula:
- C10H12O4
- IUPAC Name:
- 5-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
Constituent 1
Study design
- Test substance input data:
- SMILES: CC1=CC2CC1C(C2C(=O)O)C(=O)O
Vapour Pressure (calc.): 1.30E-07 mmHg at 25 deg C
Log Kow (calc., pH=8): -4.03
Koc, soil (calc., pH=8): 0.01756 L/Kg
Results and discussion
Percent distribution in media
- Air (%):
- 0
- Water (%):
- 34.6
- Soil (%):
- 65.4
- Sediment (%):
- 0.06
Any other information on results incl. tables
-------------- Level III Fugacity Model (Full-Output) --------------
Compound Being Estimated:
Chem Name : 5-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (5-METHAc)
Molecular Wt : 196.2
Henry's LC : 5.97e-012 atm-m3/mole (Henrywin program)
Vapor Press : 1.3e-007 mm Hg (user-entered)
Log Kow : -4.03 (user-entered)
Soil Koc : 0.0158 (user-entered)
|
Mass Amount (%) |
Half-Life (hr) |
Emissions (kg/hr) |
Air |
0.00164 |
0.553 |
1000 |
Water |
34.6 |
208 |
1000 |
Soil |
65.4 |
416 |
1000 |
Sediment |
0.0598 |
1870 |
0 |
|
Fugacity (atm) |
Reaction (kg/hr) |
Advection (kg/hr) |
Reaction (%) |
Advection (%) |
Air |
2.97e-015 |
23.7 |
0.189 |
0.789 |
0.0063 |
Water |
6.05e-017 |
1330 |
398 |
44.2 |
13.3 |
Soil |
4.23e-015 |
1250 |
0 |
41.8 |
0 |
Sediment |
5.24e-017 |
0.255 |
0.0138 |
0.0085 |
0.000459 |
Persistence Time |
384 hr |
Reaction Time |
442 hr |
Advection Time |
2890 hr |
Percent Reacted |
86.7 |
Percent Advected |
13.3 |
Half-Lives (hr) based upon Biowin (Ultimate) and Aopwin |
|
Air |
0.5533 |
Water |
208.1 |
Soil |
416.2 |
Sediment |
1873 |
Biowin estimate |
3.495 (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 is estimated as: Air= 0.0%; Water= 34.6%; Soil= 65.4% and Sediment= 0.06%.
The soil, and less water, were then 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 is estimated as: Air= 0.0%; Water= 34.6%; Soil= 65.4% and Sediment= 0.06%.
The soil, and less water, were then found to be the major target compartments.
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