Registration Dossier
Registration Dossier
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EC number: 233-439-3 | CAS number: 10169-02-5
Partition coefficient
Administrative data
Link to relevant study record(s)
Description of key information
Estimated = -1.19
Log Kow: - 1.1192 (average of measurements)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -1.119
- at the temperature of:
- 20 °C
Additional information
Partition coefficient was determined by OECD Guideline 107 (Partition Coefficient (n-octanol/water), Shake Flask Method), adopted on 27.05.95.
n- octanol and double distilled water were pre saturated: enough quantity of double distilled water was mixed with n-octanol at room temperature and kept under agitation during 24 hours, then allowing phase separation. Analogous procedure was followed for n-octanol with addition of double distilled water.
Approximately exactly 0.04 g test sample was weighed and dissolved with double distilled water saturated in n-octanol to 100 ml in a volumetric flask (mother solution).pH was recorded.
The average Kow measured is 0.08745 at pH of 7.74, the average log Kow measured is -1.1192 at 20 °C (average of measurements).
Estimated data using calculation software EpiSuite 4.1 was found as log Kow = -1.19
KOWWIN v1.68 estimate is the suite of physical/chemical property and environmental fate estimation programs developed by the EPA’s Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC).
KOWWIN uses a "fragment constant" methodology to predict log P. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the log Kow estimate.
The estimated value is based on smile deriving from the smile of the salified substance:
OS(=O)(=O[Na])c4cc(ccc4c3ccc(/N=N/c1c2ccccc2ccc1O)cc3S(=O)(O)=O[Na])/N=N/c5c6ccccc6ccc5O
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