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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 company data
Title:
Unnamed
Year:
2014
Report date:
2014

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

Constituent 1
Chemical structure
Reference substance name:
Propylenediamine
EC Number:
201-155-9
EC Name:
Propylenediamine
Cas Number:
78-90-0
Molecular formula:
C3H10N2
IUPAC Name:
propane-1,2-diamine
Details on test material:
- Name of test material (as cited in study report): propylenediamine

Study design

Test substance input data:
The following physico-chemical properties of the substance were used to calculate the distribution:
- molecular mass: 74.13 g/mol
- data temperature: 20 °C
- log Kow: -1.2 (1)
- water-solubility: 1.0E+06 g/m³ (23 °C) (2)
- Henry´s law constant: 8.01 E-02 Pa*m³/mol (3)
- vapour pressure: 1080 Pa (20°C) (4)
- melting point: -36.6 °C (4)

source:
(1) EPI Suite v4.11 calculation (KOWWIN v1.68)
(2) Gangolli, 2005; Dictionary of Substances and their Effects (DOSE, 3rd Electronic Edition)
(3) Calculated by Mackay Level I program
(4) Messerly et al. (1975); cited in Beilstein, registry no. 605274, 25. Oct 2006)

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 (%):
2.7
Water (%):
97.3

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartment water (97.3%).

The data refer to the uncharged molecule (pKa value 1: 9.82 / pKa value 2: 6.61). The substance is supposed to be charged under environmentally relevant conditions. Therefore the distribution into water may be underestimated.


Applicant's summary and conclusion