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Environmental fate & pathways

Distribution modelling

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Administrative data

Endpoint:
distribution modelling
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2009
Report Date:
2009

Materials and methods

Model:
calculation according to Mackay, Level I
Calculation programme:
Level I Version 3.0
Release year:
2 004
Media:
air - biota - sediment(s) - soil - water

Test material

Reference
Name:
Unnamed
Type:
Constituent

Study design

Test substance input data:
The following physico-chemical properties of the substance were used to calculate the distribution:
- molecular mass:    199.38 g/mol (1)
- data temperature: 20.0 °C
- log Kow:          5.25 (1)
- water-solubility: 40.0 g/m³ (2)
- Henry´s law constant: 94.7 Pa*m³/mol (4)
- vapour pressure: 19 Pa (2)
- melting point: -70 °C (3)

source:
(1) EPI Suite v4.00 (estimate for CAS 2869-34-3)
(2) experimental data (BASF AG)
(3) Hommel (2001). Data Sheet No. 1358.
(4) Calculated by Mackay Level I programme
Environmental properties:
Volume Density Org. C Fish lipid
(m³) (kg/m³) (g/g) (g/g)
air 6.0E+09 1.19
water 7.0E+06 1000
soil 45000 1500 0.02
sediment 21000 1300 0.05
susp. part. 35.0 1500 0.167
fish 7.0 1000 0.05
aerosole 0.120 1500

Results and discussion

Percent distribution in media

Air (%):
53.1
Water (%):
1.6
Soil (%):
22.4
Sediment (%):
22.7
Susp. sediment (%):
0.15
Biota (%):
0.01

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartments air (53%), soil (22%) and sediment (23%).

 Calculation based inter alia on vapor pressure of 19 Pa as extrapolated  from BASF-1976 study.
Results related to uncharged molecule. A pKa value of 10.35 indicates that the molecule will amost entirely exist as a cation in the environment (pH 5 -9). Hence, the model may underestimate the distribution in water, since the model does not consider the charged form of the molecule.


Applicant's summary and conclusion