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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: Mackay
Title:
Unnamed
Year:
2019
Report date:
2019

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:
Ethylamine
EC Number:
200-834-7
EC Name:
Ethylamine
Cas Number:
75-04-7
Molecular formula:
C2H5NH2
IUPAC Name:
ethanamine

Study design

Test substance input data:
- Molar mass: 45.08 g/mol
- Data temperature: 25 °C (Daubert T.E et.al.,HSDB databank, 1989)
- Water solubility: 1E+06 mg/L (Gestis databank, 2009)
- Vapour pressure: 1.4E+05 Pa (Daubert T.E et.al.,HSDB databank, 1989)
- log Pow: -0.13 (Kurihara N. et. al., Pest. Biochem. And Physiol. 2, 1973)
- Melting point: -81.2 °C (Beilstein databank, reg. no.: 505933, 2007)
Environmental properties:
see "Any other information on materials and methods incl. tables"

Results and discussion

Percent distribution in media

Air (%):
68.5
Water (%):
31.5

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartment air (68.5%) and slightly into the compartment water (31.5%).

The substance will be ionized at lower environmentally pH, so the distribution into water may be appropriate.

The data refer to the uncharged molecule (calculated pKa value: 10.41, SPARC On-Line Calculator, 2019)

Applicant's summary and conclusion

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