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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: Acceptable calculation method

Data source

Reference
Reference Type:
other: Mackay calculation
Title:
Unnamed
Year:
2015
Report date:
2015

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

Constituent 1
Chemical structure
Reference substance name:
2-(2-aminoethylamino)ethanol
EC Number:
203-867-5
EC Name:
2-(2-aminoethylamino)ethanol
Cas Number:
111-41-1
Molecular formula:
C4H12N2O
IUPAC Name:
2-[(2-aminoethyl)amino]ethan-1-ol
Constituent 2
Reference substance name:
OCCNCCN
IUPAC Name:
OCCNCCN
Details on test material:
- Name of test material (as cited in study report): 2-(2-AMINOETHYLAMINO)ETHANOL

Study design

Test substance input data:
The following physicochemical properties of the substance were used to calculate the distribution:

- Molar mass: 104.15 g/mol
- Data temperature: 20 °C
- Water solubility: 1E+06 g/m³ (Gestis database, 2010)
- Vapour pressure: 1.2 Pa (@ 20°C; BASF AG, 1994; BRU 94.296)
- log Pow: -1.46 (@ 25°C, pH 11; BASF AG, 1989; BRU 89.025)
- Melting point: -38 °C (@ 1013.25 hPa; Jones et al. 2004; cited in Kirk-
Othmer, 1992 (updated 2009))
- Henry´s law constant: 1.12E-12 Pa*m³/mol (calculated; HENRYWIN v3.20, EPISuite v4.11; BASF 2015)
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 (%):
0
Water (%):
100
Soil (%):
0
Sediment (%):
0
Susp. sediment (%):
0
Biota (%):
0
Aerosol (%):
0

Any other information on results incl. tables

Over time, the uncharged substance will preferentially distribute into the compartment water (100%).

(calculation refers to te uncharged molecule)

Applicant's summary and conclusion