Registration Dossier

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:
2013
Report Date:
2013

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 physicochemical properties of the substance were used to calculate the distribution:

- Molar mass: 59.11 g/mol
- Data temperature: 20 °C
- Water solubility: 1000000 g/m³ (BASF AG, 1987)
- Vapour pressure: 33000 Pa (@ 20 °C; BASF AG, 1987)
- log Pow: 0.28 (measured @23°C; BASF AG, 1987)
- Melting point: -83.0 °C (Merck, 1996)
- Henry´s law constant: 1.95 Pa*m³/mol (Mackay Level I)
Environmental properties:
Volume Density Org. C Fish lipid
(m³) (kg/m³) (g/g) (g/g)
air 6.0E+09 1.21*
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

* 1.21 kg/m³ at data temperature of 20 °C; 1.19 at data temperature 25 °C

Results and discussion

Percent distribution in media

Air (%):
40.7
Water (%):
59.3

Any other information on results incl. tables

Over time, the uncharged substance will preferentially distribute into the compartments water (59.3%) and air (40.7%). However, since the model consideres the uncharged molecule, the distribution into water may be underestimated. The substance will primarily exist as a cation (pKa 10.68).

Applicant's summary and conclusion