Registration Dossier

Administrative data

Endpoint:
distribution modelling
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
1. SOFTWARE
see Mackay, D. 2001. "Multimedia Environmental Models: The Fugacity Approach - Second Edition", Lewis Publishers, Boca Raton, pp. 1-261.

2. MODEL (incl. version number)
Mackay Level I v3.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- molar mass
- temperature
- water solubility
- vapor pressure
- melting point
- log kow

4. SCIENTIFIC VALIDITY OF THE MODEL
For details see Mackay, D. (2001); Mackay et al. (1996)

5. APPLICABILITY DOMAIN
For details see Mackay, D. (2001); Mackay et al. (1996)

6. ADEQUACY OF THE RESULT
A Level I calculation is not required under REACh but gives a general impression of the likely media into which a chemical will tend to partition and an indication of relative concentrations in each medium.

Data source

Reference
Reference Type:
other: Mackay Level I calculation
Title:
Unnamed
Year:
2016
Report Date:
2016

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
Test material form:
liquid

Study design

Test substance input data:
- Molar mass: 172.32 g/mol (EPI Suite v4.11)
- Data temperature: 20 °C
- Water solubility: 1E+6 mg/L (BASF SE 2013, report no. 11L00324)
- Vapour pressure: 12.4 Pa (Notox 2006, report no. 461407)
- log Pow: 1.99 (BASF SE 2013, 11L00324)
- Melting point: -45.9 °C (Knovel 2010)
Environmental properties:
see "Any other information on materials and methods incl. tables"

Results and discussion

Percent distribution in media

Air (%):
0.07
Water (%):
98.4
Soil (%):
0.76
Sediment (%):
0.77
Susp. sediment (%):
0
Biota (%):
0
Aerosol (%):
0

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartment water (98.4 %) and slightly into the compartments soil (0.76%) and sediment (0.77%).

The substance will be ionized at lower environmentally pH, so the distribution into water may even be underestimated.

The data refer to the uncharged molecule (measured pKa value: 10.1 at 20°C; BASF SE 2013, report no. 11L00324)

Applicant's summary and conclusion