Registration Dossier
Registration Dossier
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EC number: 201-604-9 | CAS number: 85-42-7
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- February 1, 2016
- 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:
- 2 016
- Report date:
- 2016
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:
- Hexahydrophthalic acid
- EC Number:
- 216-872-2
- EC Name:
- Hexahydrophthalic acid
- Cas Number:
- 1687-30-5
- Molecular formula:
- C8H12O4
- IUPAC Name:
- cyclohexane-1,2-dicarboxylic acid
Constituent 1
Study design
- Test substance input data:
- SMILES: C1CCC(C(C1)C(=O)O)C(=O)O
Koc (calc. at soil pH= 6.9): 0.0137 L/Kg
Henry LC (calc.): 2.67E-9 atm-m3/mole
Results and discussion
Percent distribution in media
- Air (%):
- 0.09
- Water (%):
- 34.6
- Soil (%):
- 65.2
- Sediment (%):
- 0.06
Any other information on results incl. tables
-------------- Level III Fugacity Model (Full-Output) --------------
Compound Being Estimated:
Chem Name : hexahydrophthalic acid
Molecular Wt: 172.18
Henry's LC : 2.67e-009 atm-m3/mole (user-entered)
Soil Koc : 0.0137 (user-entered)
|
Mass Amount (%) |
Half-Life (hr) |
Emissions (kg/hr) |
Air |
0.0926 |
34.7 |
1000 |
Water |
34.6 |
208 |
1000 |
Soil |
65.2 |
416 |
1000 |
Sediment |
0.0599 |
1870 |
0 |
|
Fugacity (atm) |
Reaction (kg/hr) |
Advection (kg/hr) |
Reaction (%) |
Advection (%) |
Air |
1.50e-012 |
21.2 |
10.6 |
0.708 |
0.354 |
Water |
3.08e-014 |
1320 |
397 |
44.1 |
13.2 |
Soil |
2.15e-012 |
1250 |
0 |
41.6 |
0 |
Sediment |
2.66e-014 |
0.254 |
0.0138 |
0.00848 |
0.000458 |
Persistence Time |
383 hr |
Reaction Time |
443 hr |
Advection Time |
2810 hr |
Percent Reacted |
86.4 |
Percent Advected |
13.6 |
Half-Lives (hr) based upon Biowin (Ultimate) and Aopwin |
|
Air |
34.7 |
Water |
208.1 |
Soil |
416.2 |
Sediment |
1873 |
Biowin estimate |
3.548 (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= 0.09%; Water= 34.6%; Soil= 65.2% and Sediment= 0.06%.
The soil was then found to be the major target compartment. - 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= 0.09%; Water= 34.6%; Soil= 65.2% and Sediment= 0.06%.
The soil was then found to be the major target compartment.
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