Registration Dossier
Registration Dossier
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EC number: 203-552-2 | CAS number: 108-12-3
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- migrated information: read-across from supporting substance (structural analogue or surrogate)
- 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:
- 2 011
- Report date:
- 2011
Materials and methods
- Model:
- calculation according to Mackay, Level I
- Calculation programme:
- Level I Version 3.00
- Release year:
- 2 004
- Media:
- air - biota - sediment(s) - soil - water
Test material
- Reference substance name:
- Isovaleric acid
- EC Number:
- 207-975-3
- EC Name:
- Isovaleric acid
- Cas Number:
- 503-74-2
- IUPAC Name:
- 3-methylbutanoic acid
Constituent 1
Study design
- Test substance input data:
- The following physicochemical properties of the substance were used to calculate the distribution:
- Molar mass: 102.13 g/mol
- Data temperature: 25 °C
- Water solubility: 40700 g/m³ (1)
- Vapour pressure: 58.7 (2)
- log Pow: 1.16 (3)
- Melting point: -29.30°C (4)
- Henry's law constant: 0.147 Pa*m³/mol
Data source:
(1) Yalkowsky,Sh & Dannenfelser,Rm (1992)
(2) Yaws,Cl (1994)
(3) PhysProp Database of EPI Suite v4.10
(4) Hansch, C et al. (1995) - 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 (%):
- 4.84
- Water (%):
- 94.9
- Soil (%):
- 0.109
- Sediment (%):
- 0.11
- Susp. sediment (%):
- 0.001
- Biota (%):
- 0
- Aerosol (%):
- 0
Any other information on results incl. tables
Over time, the substance will preferentially distribute into the water (94.9 %).
However, the model does not consider the ionic structure of the molecule at environmentally relevant pH conditions (pH 5 to pH 9; pKa value: 4.75 @ 25 °C). Therefore, the model may underestimate the distribution into water.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
