Registration Dossier
Registration Dossier
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EC number: 201-155-9 | CAS number: 78-90-0
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 company data
- Title:
- Unnamed
- Year:
- 2 014
- 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
- 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
Constituent 1
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
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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