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EC number: 275-702-5
CAS number: 71617-10-2
SMILES : CC(C)CCOC(=O)C=Cc1ccc(OC)cc1
CHEM : 2-Propenoic acid, 3-(4-methoxyphenyl)-, 3-methylbutyl ester
MOL FOR: C15 H20 O3
MOL WT : 248.32
--------------------------- KOCWIN v2.00 Results
Koc Estimate from MCI:
First Order Molecular Connectivity Index ........... : 8.613
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.0900
1 Ether, aromatic (-C-O-C-) ........... : -0.6791
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970
Corrected Log Koc .................................. : 3.1139
Estimated Koc: 1300 L/kg <===========
Koc Estimate from Log Kow:
Log Kow (User entered ) ......................... : 4.95
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.6631
1 Ether, aromatic (-C-O-C-) ........... : 0.0559
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656
Corrected Log Koc .................................. : 3.6534
Estimated Koc: 4502 L/kg <===========
Equation from Gerstl (1990): log KOC = 0.679 · log KOW + 0.663 (n = 419,
r2 = 0.831)
Computation for test substance: log KOC = 0.679 · 4.95 + 0.663
The result is: log KOC = 4.02
Equation from Sabljic et al.(1995), mainly hydrophobic substances: log
KOC = 0.81 · log KOW + 0.10 (n = 81, r2 = 0.89)
Computation for test substance: log KOC = 0.81 · 4.95 + 0.10
The result is: log KOC = 4.11
The purpose of this study was to determine the Koc of test item by the
use of non experimental methods. As no single computational model could
be identified which would fit completely to this task, the Koc was
calculated from the geometric mean of the results generated by five
individual QSPR approaches.
The adsorption coefficient of the substance was estimated with the
KOCWIN program using the Molecular Connectivity Index and the
octanol-water partition coefficient of the substance. Further, two
equations were used for the computation of the adsorption coefficient
that were derived from the regression of experimental log Koc and log
Kow values (Gerstl 1990, Sabljicet al. 1995) and the EUSES 2.1.2 QSAR
calculation (chemical class: Esters). The approaches gave a coherent set
of five data points for the log Koc value. The geometric mean log Koc
value calculated from these five data points was 3.65 (Koc = 4496). It
is proposed to use this value further in the chemical safety assessment.
Finally, based on the classification of soil mobility potential as given
in McCall et al.1981, with a Koc 2000 - 5000 the substance is to be
classified as slightly mobile in soil (McCall P.J., Laskowski D.A.,
Swann R.L., and Dishburger H.J., (1981), “Measurement of sorption
coefficients of organic chemicals and their use, in environmental fate
analysis”, in Test Protocols for Environmental Fate and Movement of
Toxicants. Proceedings of AOAC Symposium, AOAC, Washington DC).
As the substance and its relevant degradation products decompose rapidly
testing of adsorption/desorption of the substance is not necessary
according to Regulation (EC) No 1907/2006, Annex VIII, column 2.
log Koc value was predicted with the program KOCWIN and with two QSPR
methods and EUSES 2.1.2. The mean Koc of 4496 indicates
that the substance is slightly mobile in soil and sediment according to
the classification scheme of McCall et al. (1981). This value was used
for PNEC sediment and soil derivation and exposure calculations.
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.
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