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EC number: 269-134-7 | CAS number: 68187-91-7
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- migrated information: read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- weight of evidence
- Study period:
- 2013
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Estimation method using accepted calculation method.
Data source
Reference
- Reference Type:
- other: software
- Title:
- Unnamed
- Year:
- 2 013
Materials and methods
- Model:
- calculation according to Mackay, Level III
- Calculation programme:
- EPI Suite v4.11
- Release year:
- 2 011
- Media:
- other: air - sediment(s) - soil - water
Test material
- Reference substance name:
- Oils, fish, sulfated, ammonium salt
- EC Number:
- 269-134-7
- EC Name:
- Oils, fish, sulfated, ammonium salt
- Cas Number:
- 68187-91-7
- Molecular formula:
- not available (substance is a UVCB)
- IUPAC Name:
- Oils, fish, sulfated, ammonium salt
- Details on test material:
- SMILES: HN(H)(H)OS(=O)(=O)OC(CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)CC
Constituent 1
Results and discussion
Percent distribution in media
- Air (%):
- 0.02
- Water (%):
- 17.6
- Soil (%):
- 82.4
- Sediment (%):
- 0
Any other information on results incl. tables
------------- Level III Fugacity Model (Full-Output) -------------
Compound Being Estimated:
Chem Name : Oils, fish, sulfated, ammonium salts
Molecular Wt: 954.5
Henry's LC : 4.48e-019 atm-m3/mole (Henrywin program)
Vapor Press : 3.99e-027 mm Hg (Mpbpwin program)
Liquid VP : 6.51e-024 mm Hg (super-cooled)
Melting Pt : 350 deg C (Mpbpwin program)
Log Kow : 19.7 (Kowwin program)
Soil Koc : 1e+010 (KOCWIN MCI method)
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0216 0.496 1000
Water 17.6 900 1000
Soil 82.4 1.8e+003 1000
Sediment 3.92e-006 8.1e+003 0
Fugacity Reaction Advection Reaction Advection
(atm) (kg/hr) (kg/hr) (percent) (percent)
Air 1.29e-030 972 6.95 32.4 0.232
Water 4.95e-037 436 566 14.5 18.9
Soil 2.87e-031 1.02e+003 0 34 0
Sediment 6.16e-037 1.08e-005 2.52e-006 3.59e-007 8.4e-008
Persistence Time: 1.07e+003 hr
Reaction Time: 1.32e+003 hr
Advection Time: 5.6e+003 hr
Percent Reacted: 80.9
Percent Advected: 19.1
Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 0.4958
Water: 900
Soil: 1800
Sediment: 8100
Biowin estimate: 2.406 (weeks-months)
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 of an analogue of the substance (oils, fish, sulfated, ammonium salt) has been calculated using a Fugacity model according to Mackay, Level III, the substance itself not being recognised by teh software used. Soil and water were found to be the major target compartments.
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