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Physical & Chemical properties

Partition coefficient

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Reference
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:
other: As the substance hydrolysis in water a calculated value for log P is provided
Qualifier:
equivalent or similar to
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
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"

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

Executive summary:

Log Pow of methacrylic anhydride is 1.23, calculated with the free available estimation programm KOWIN 1.68 from U.S. EPA

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.