Cyclohexyldimethylamine

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

(Q)SAR

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Acceptable 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 (Q)SAR 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:

2015

Report date:

2015

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

Test material information

Constituent 1

Reference substance name:

Cyclohexyldimethylamine

EC Number:

202-715-5

EC Name:

Cyclohexyldimethylamine

Cas Number:

98-94-2

Molecular formula:

C8H17N

IUPAC Name:

N,N-dimethylcyclohexanamine

Details on test material:

- Name of test material (as cited in study report): Cyclohexanamine, N,N-dimethyl-

Study design

Test substance input data:

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

- Molar mass: 127.23 g/mol
- Data temperature: 20 °C
- Water solubility: 13400 g/m³ (@20°C; BASF AG, 1984; BRU84.61)
- Vapour pressure: 317 Pa (@ 21.5°C; BASF AG, 1970; 170.394.1)
- log Pow: 2.31 (EPISuite v4.11; KOWWIN v1.68)
- Melting point: -77 °C (@ 1013.25 hPa; HSDB, 2007)
- Henry´s law constant: 3.01 Pa*m³/mol (calculated; VP/WS-method)

Environmental properties:

Volume Density Org. C Fish lipid
(m³) (kg/m³) (g/g) (g/g)
air 6.0E+09 1.19
water 7.0E+06 1000
soil 45000 1500 0.02
sediment 21000 1300 0.05
susp. part. 35.0 1500 0.167
fish 7.0 1000 0.05
aerosole 0.120 1500

Results and discussion

Percent distribution in media

Air (%):

50.6

Water (%):

47.8

Soil (%):

0.8

Sediment (%):

0.8

Susp. sediment (%):

0

Biota (%):

0

Aerosol (%):

0

Any other information on results incl. tables

Over time, the uncharged substance will preferentially distribute into the compartments air (50.6%) and water (47.8%).

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