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 calculation
Title:
Unnamed
Year:
2017
Report Date:
2017

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:
- Molar mass: 74.13 g/mol (EPI Suite v4.11, BASF, 2014)
- Data temperature: 20 °C (BASF AG 1987; 187.0002.1)
- Water solubility: 1000000 mg/L (Gestis database)
- Vapour pressure: 411 Pa (@ 20°C, BASF AG 1987; 187.0002.1)
- log Pow: -1.05 (@25°C, BASF AG, 1989; BRU89.037)
- Melting point: -12 °C (Beilstein database,2010)
Environmental properties:
see "Any other information on materials and methods incl. tables"

Results and discussion

Percent distribution in media

Air (%):
1
Water (%):
99

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartment Water (99%) and slightly into the compartment Air (1%).

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

The data refer to the uncharged molecule (calculated pKa value:10.6, SRC PhysProp, see IUCLID ch. 4.21)

Applicant's summary and conclusion