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:
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

Study design

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

- Molar mass: 102.18 g/mol
- Data temperature: 20 °C
- Water solubility: 1000000 g/m³ (GESTIS database, 2007)
- Vapour pressure: 590 Pa (@ 20 °C, measured; BASF AG, 1974; report no. BRU 74.99)
- log Pow: -0.35 (BASF AG, 1988; report no. 122968/02; measured @25°C and without pH adj.)
- Melting point: -70.0 °C (Lewis, 2006)
- Henry´s law constant: 0.0603 Pa*m³/mol (Mackay Level I)

Results and discussion

Percent distribution in media

Air (%):
2.08
Water (%):
97.9

Any other information on results incl. tables

Over time, the uncharged substance will preferentially distribute into the compartment water (97.9%) and air (2.1%).

However, since the substance will be ionized under environmentally relevant conditions, the distribution into water may still be underestimated.

Applicant's summary and conclusion