Registration Dossier

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:
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:
2013
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
Name:
Unnamed
Type:
Constituent

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:

The substance is predicted to partition mainly to soil (33.1%) and sediment (64.1%)