Registration Dossier
Registration Dossier
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EC number: 634-657-5 | CAS number: 65962-45-0
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- calculation (if not (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
Data source
Reference
- Reference Type:
- other: Mackay calculation
- Title:
- Unnamed
- Year:
- 2 013
- Report date:
- 2013
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:
- 4-[(4-amino-3,5-dimethylcyclohexyl)methyl]-2,6-dimethylcyclohexan-1-amine
- EC Number:
- 634-657-5
- Cas Number:
- 65962-45-0
- Molecular formula:
- C17H34N2
- IUPAC Name:
- 4-[(4-amino-3,5-dimethylcyclohexyl)methyl]-2,6-dimethylcyclohexan-1-amine
- Details on test material:
- - Name of test material (as cited in study report): CAS 65962-45-0
- Analytical purity: pure substance
Constituent 1
Study design
- Test substance input data:
- The following physicochemical properties of the substance were used to calculate the distribution:
- Molar mass: 266.47 g/mol
- Data temperature: 20 °C
- Water solubility: 620 g/m³ (1)
- Vapour pressure: 1.73E-03 Pa (2)
- log Pow: 3.00 (3)
- Melting point: -35.0 °C (4)
- Henry´s law constant: 7.44E-04 Pa*m³/mol (5)
source:
(1) Measured data, BASF, 2009. Order no. 09Y02016.
(2) Measured data, 20 °C; BASF, 2010. Study no. 10L00291.
(3) Calculated data, BASF SE, 2013. report no. 11L00284
(4) Measured data, BASF SE, 2009.BASF, 2009. Report no. 09Y02009.
(5) Calculated by Mackay Level I program. - 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
- Water (%):
- 86.2
- Soil (%):
- 6.8
- Sediment (%):
- 6.9
Any other information on results incl. tables
Over time, the uncharged substance will preferentially distribute into the compartments water (86.2%), soil (6.8%) and sediment (6.9%). However, as the model does not consider the ionic character of the molecule at environmental relevant pH condition, the distribution into water may be underestimated by the model.
Applicant's summary and conclusion
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