Registration Dossier
Registration Dossier
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EC number: 275-069-5 | CAS number: 70969-58-3
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- weight of evidence
- Study period:
- September 12, 2011
- 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:
- 2 011
- Report date:
- 2011
Materials and methods
- Model:
- calculation according to Mackay, Level III
- Calculation programme:
- EPI Suite v4.10
- Release year:
- 2 011
- Media:
- other: air - sediment(s) - soil - water
Test material
- Reference substance name:
- Diisobutyl hexahydrophthalate
- EC Number:
- 275-069-5
- EC Name:
- Diisobutyl hexahydrophthalate
- Cas Number:
- 70969-58-3
- Molecular formula:
- C16H28O4
- IUPAC Name:
- bis(2-methylpropyl) cyclohexane-1,2-dicarboxylate
- Details on test material:
- SMILES: O=C(OCC(C)C)C1C(C(=O)OCC(C)C)CCCC1
Experimental Boiling Point: 312.7 deg C
Experimental Water Solubility: 18.3 mg/L at 20 deg C
Experimental Log Kow: 4.83
Henry’s LC: 2.44e-006 atm (calculated as mean value)
Constituent 1
Results and discussion
Percent distribution in media
- Air (%):
- 1.7
- Water (%):
- 24.3
- Soil (%):
- 73.3
- Sediment (%):
- 0.721
Any other information on results incl. tables
------------- Level III Fugacity Model (Full-Output) -------------
Compound Being Estimated:
Chem Name: diisobutyl hexahydrophthalate
Molecular Wt: 284.4
Henry's LC: 2.44e-006 atm-m3/mole (user-entered)
Vapor Press: 0.000992 mm Hg (Mpbpwin program)
Log Kow: 4.83 (user-entered)
Soil Koc: 819 L/Kg (KOCWIN MCI method)
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.7 23.2 1000
Water 24.3 360 1000
Soil 73.3 720 1000
Sediment 0.721 3.24e+003 0
Fugacity Reaction Advection Reaction Advection
(atm) (kg/hr) (kg/hr) (percent) (percent)
Air 2.09e-011 728 244 24.3 8.13
Water 1.48e-011 669 348 22.3 11.6
Soil 2.5e-011 1.01e+003 0 33.6 0
Sediment 1.07e-011 2.2 0.206 0.0735 0.00687
Persistence Time: 477 hr
Reaction Time: 594 hr
Advection Time: 2.42e+003 hr
Percent Reacted: 80.3
Percent Advected: 19.7
Half-Lives (hr), [based upon Biowin (Ultimate) and Aopwin]:
Air: 23.21
Water: 360
Soil: 720
Sediment: 3240
Biowin estimate: 2.851 (weeks)
Advection Times (hr):
Air: 100
Water: 1000
Sediment: 5e+004
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 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 found to be the major target compartments.
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