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 3.00
Release year:
2 004
Media:
air - biota - sediment(s) - soil - water

Test material

Constituent 1
Chemical structure
Reference substance name:
1-(dimethylamino)propan-2-ol
EC Number:
203-556-4
EC Name:
1-(dimethylamino)propan-2-ol
Cas Number:
108-16-7
Molecular formula:
C5H13NO
IUPAC Name:
1-(dimethylamino)propan-2-ol
Test material form:
not specified
Details on test material:
- Name of test material (as cited in study report): 1-(Dimethylamino)-2-propanol
- Analytical purity: pure (not indicated)

Study design

Test substance input data:
- Molar mass: 103.17 g/mol (EPISuite v4.11, 18. Nov. 2016)
- Data temperature: 25 °C
- Water solubility: 1E+06 mg/L (@20°C, GESTIS database 2016, online query 2016-08-09)
- Vapour pressure: 2580 Pa (@25°C, BASF SE 2013, report no. 11L00464)
- log Pow: -0.12 (@23°C, pH 10.9, BASF SE 2013, report no. 11L00464)
- Melting point: -85.0 °C (@1013 hPa, Ullmann's Encyclopedia 2001, online query 2016-08-10)
Environmental properties:
see "Any other information on materials and methods incl. tables"

Results and discussion

Percent distribution in media

Air (%):
8.4
Water (%):
91.6
Soil (%):
0
Sediment (%):
0
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 (91.6%) and into the compartment air (8.4%).

The substance will be ionized at environmentally relevant pH, so the distribution into water may be underestimated (measured pKa value: 9.8, BASF SE, report no. 11L00464 , 2013).

The data refer to the uncharged molecule.

Applicant's summary and conclusion