2,2'-dimethyl-4,4'-methylenebis(cyclohexylamine)

Distribution modelling

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:

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:

2,2'-dimethyl-4,4'-methylenebis(cyclohexylamine)

EC Number:

229-962-1

EC Name:

2,2'-dimethyl-4,4'-methylenebis(cyclohexylamine)

Cas Number:

6864-37-5

Molecular formula:

C15H30N2

IUPAC Name:

4-[(4-amino-3-methylcyclohexyl)methyl]-2-methylcyclohexan-1-amine

Constituent 2

Reference substance name:

NC(C(CC(C1)CC(CCC(N)C2C)C2)C)C1

IUPAC Name:

NC(C(CC(C1)CC(CCC(N)C2C)C2)C)C1

Details on test material:

- Name of test material (as cited in study report): Bis(4-amino-3-methylcyclohexyl)methane

Study design

Test substance input data:

The following physico-chemical properties of the substance were used to calculate the distribution:
- molecular mass: 238.42 g/mol
- data temperature: 20 °C
- log Kow: 2.3 (1)
- water-solubility: 2010 g/m³ (25 °C) (1)
- Henry´s law constant: 9.49E-03 Pa*m³/mol (2)
- vapour pressure: 0.08 Pa (20°C) (3)
- melting point: -7.1 °C (4)

source:
(1) BASF SE, 2010; report no.: 09L00312
(2) Calculated by Mackay Level I program
(3) BASF AG, 1978; report no.: BRU 78.89
(4) Verschueren, 2001

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 (%):

0.3

Water (%):

96.6

Soil (%):

1.5

Sediment (%):

1.5

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartment water (96.6%) and to a minor extent into the compartments soil (1.5%), sediment (1.5%) and air (0.3%).

The data refer to the uncharged molecule (pKa value: 10.3, see IUCLID Ch. 4.21). The substance is supposed to be charged under environmentally relevant conditions. Therefore, the distribution into water may be still underestimated.