Registration Dossier
Registration Dossier
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EC number: 613-848-7 | CAS number: 65870-94-2
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Validated model.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 013
- Report date:
- 2013
Materials and methods
- Model:
- calculation according to Mackay, Level III
- Calculation programme:
- EPI Suite
- Release year:
- 2 011
- Media:
- air - biota - sediment(s) - soil - water
Test material
- Reference substance name:
- 2-ethyl-2-(((3,5,5-trimethylhexanoyl)oxy)methyl)propane-1,3-diyl bis(3,5,5-trimethylhexanoate)
- EC Number:
- 613-848-7
- Cas Number:
- 65870-94-2
- Molecular formula:
- C33H62O6
- IUPAC Name:
- 2-ethyl-2-(((3,5,5-trimethylhexanoyl)oxy)methyl)propane-1,3-diyl bis(3,5,5-trimethylhexanoate)
Constituent 1
Study design
- Test substance input data:
- SMILES : C(CC)(COC(=O)CC(C)CC(C)(C)(C))(COC(=O)CC(C)CC(C)(C)(C))(COC(=O)CC(C)C C(C)(C)(C))
CHEM : Hexanoic acid, 3,5,5-trimethyl-, 1,1'-[2-ethyl-2-[[(3,5,5-trimethyl-1 -oxohexyl)oxy]methyl]-1,3-propanediyl] ester
MOL FOR: C33 H62 O6
MOL WT : 554.86 - Environmental properties:
- Henry's LC : 4.45e-007 atm-m3/mole (Henrywin program)
Vapor Press : 3.86e-009 mm Hg (Mpbpwin program)
Liquid VP : 8.03e-008 mm Hg (super-cooled)
Melting Pt : 158 deg C (Mpbpwin program)
Log Kow : 11.6 (Kowwin program)
Soil Koc : 1.42e+007 (KOCWIN MCI method)
Results and discussion
Percent distribution in media
- Air (%):
- 0.06
- Water (%):
- 5.34
- Soil (%):
- 94.1
- Sediment (%):
- 0.54
- Other distribution results:
- Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0603 11.2 1000
Water 5.34 4.32e+003 1000
Soil 94.1 8.64e+003 1000
Sediment 0.54 3.89e+004 0
Fugacity Reaction Advection Reaction Advection
(atm) (kg/hr) (kg/hr) (percent) (percent)
Air 3.61e-013 619 100 20.6 3.33
Water 1.95e-016 142 885 4.73 29.5
Soil 2.04e-015 1.25e+003 0 41.7 0
Sediment 5.27e-016 1.6 1.79 0.0532 0.0597
Persistence Time: 5.53e+003 hr
Reaction Time: 8.23e+003 hr
Advection Time: 1.68e+004 hr
Percent Reacted: 67.1
Percent Advected: 32.9
Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 11.18
Water: 4320
Soil: 8640
Sediment: 3.888e+004
Biowin estimate: 1.545 (recalcitrant)
Advection Times (hr):
Air: 100
Water: 1000
Sediment: 5e+004
Applicant's summary and conclusion
- Conclusions:
- The substance is predicted to partition mainly to soil (94.1%)
- Executive summary:
The substance is predicted to partition mainly to soil (94.1%)
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