Registration Dossier
Registration Dossier
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EC number: 294-785-9 | CAS number: 91770-03-5
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- QSAR prediction
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:
- Fatty acids, tall-oil, reaction products with boric acid (H3BO3) and diethanolamine
- EC Number:
- 294-785-9
- EC Name:
- Fatty acids, tall-oil, reaction products with boric acid (H3BO3) and diethanolamine
- Cas Number:
- 91770-03-5
- IUPAC Name:
- Fatty acids, tall-oil, reaction products with boric acid (H3BO3) and diethanolamine
Constituent 1
Study design
- Test substance input data:
- SMILES : CCCCCCCCC=CCCCCCCCC(=O)NCCOB(O)O
CHEM : Fatty acids, tall-oil, reaction products with boric acid (H3BO3) and diethanolamine
MOL FOR: C20 H40 N1 O4 B1
MOL WT : 369.36 - Environmental properties:
- Henry's LC : 1.02e-014 atm-m3/mole (calc VP/Wsol)
Vapor Press : 1.05e-015 mm Hg (Mpbpwin program)
Liquid VP : 1.64e-013 mm Hg (super-cooled)
Melting Pt : 247 deg C (Mpbpwin program)
Log Kow : 5.82 (Kowwin program)
Soil Koc : 9.14e+005 (KOCWIN MCI method)
Results and discussion
Percent distribution in media
- Air (%):
- 0.017
- Water (%):
- 2.82
- Soil (%):
- 33.1
- Sediment (%):
- 64.1
- Other distribution results:
- Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0168 1.14 1000
Water 2.82 900 1000
Soil 33.1 1.8e+003 1000
Sediment 64.1 8.1e+003 0
Fugacity Reaction Advection Reaction Advection
(atm) (kg/hr) (kg/hr) (percent) (percent)
Air 1.74e-019 879 14.4 29.3 0.481
Water 1.39e-020 187 243 6.23 8.09
Soil 1.98e-022 1.1e+003 0 36.5 0
Sediment 1.73e-020 471 110 15.7 3.67
Persistence Time: 2.87e+003 hr
Reaction Time: 3.27e+003 hr
Advection Time: 2.34e+004 hr
Percent Reacted: 87.8
Percent Advected: 12.2
Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 1.138
Water: 900
Soil: 1800
Sediment: 8100
Biowin estimate: 2.627 (weeks-months)
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 (33.1%) and sediment (64.1%)
- Executive summary:
Calculation according to Mackay, Level III
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