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Administrative data

distribution modelling
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
1. SOFTWAREsee 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 v3.003. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL- molar mass- temperature- water solubility- vapor pressure- melting point- log kow4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL For details see Mackay, D. (2001); Mackay et al. (1996)5. APPLICABILITY DOMAINFor 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

Materials and methods

calculation according to Mackay, Level I
Release year:
2 004
air - biota - sediment(s) - soil - water

Test material

Constituent 1
Chemical structure
Reference substance name:
EC Number:
EC Name:
Cas Number:
Molecular formula:

Study design

Test substance input data:
- Molar mass: 181.24 g/mol (EPISuite v4.11)- Data temperature: 20°C - Water solubility: 48400 mg/L (@20 °C; BASF SE, 2016; report no.: 15L00544)- Vapour pressure: 3.09 Pa (MPBVP v1.43, EPISuite v4.11)- log Pow: 0.63 (KOWWIN v1.68, EPISuite v4.11)- Melting point: 57 °C (Physprop Database)

Results and discussion

Percent distribution in media

Air (%):
Water (%):

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartments water (99.5%) and air (0.4%).

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

The data refer to the uncharged molecule (calculated pKa value: 4.36)

Applicant's summary and conclusion