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EC number: 212-084-8 | CAS number: 760-93-0
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- other: estimated by calculation
- Adequacy of study:
- key study
- Study period:
- 2000
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Remarks:
- As the substance hydrolysis in water a calculated value for log P is provided.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: calculation method
- Deviations:
- not applicable
- Principles of method if other than guideline:
- estimation method
- GLP compliance:
- no
- Type of method:
- other: calculated
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES : O=C(OC(=O)C(=C)C)C(=C)C
CHEM : 2-Propenoic acid, 2-methyl-, anhydride
MOL FOR: C8 H10 O3
MOL WT : 154.17 - Key result
- Type:
- log Pow
- Partition coefficient:
- 1.23
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: calculated data; further information is provided in field "Any other information on results"
- Conclusions:
- Log Pow of methacrylic anhydride is 1.23, calculated with the free available estimation programm KOWIN 1.68 from U.S. EPA.
- Executive summary:
Log Pow of methacrylic anhydride is 1.23, calculated with the free available estimation programm KOWIN 1.68 from U.S. EPA.
Reference
Log Kow(version 1.68 estimate): 1.23
SMILES : O=C(OC(=O)C(=C)C)C(=C)C
CHEM : 2-Propenoic acid, 2-methyl-, anhydride
MOL FOR: C8 H10 O3
MOL WT : 154.17
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946
Frag | 2 | =CH2 [olefinic carbon] | 0.5184 | 1.0368
Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672
Frag | 2 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -1.9010
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 1.2266
Description of key information
The partition coefficient of methacrylic anhydride calculated with KOWWIN 1.68 is 1.23.
Log Kow of the hydrloysis product methacrylic acid, tested in the shake flask method, was published to be 0.98.
For further assessment log Kow 1.23 will be used.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.23
Additional information
The partition coefficient of methacrylic anhydride calculated with KOWWIN 1.68 is 1.23. The partition coefficient of the hydrolysis product methacrylic acid is 0.93. Although methacrylic anhydride is known to hydrolyse very fast, the higher log Kow of 1.23 will be used as worst case.
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