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EC number: 204-677-5
CAS number: 124-07-2
KOCWIN Program (v2.00) Results:
SMILES : O=C(O)CCCCCCC
CHEM : Octanoic acid
MOL FOR: C8 H16 O2
MOL WT : 144.22
Koc may be sensitive to pH!
--------------------------- KOCWIN v2.00 Results
Koc Estimate from MCI:
First Order Molecular Connectivity Index ........... : 4.770
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.0864
* Organic Acid (-CO-OH) ............... : -1.6249
Corrected Log Koc .................................. : 1.4616
Estimated Koc: 28.94 L/kg <===========
Log Koc = 2.05 (ChemProp, Franco, Fu & Trapp model)
Koc = 111.61 L/Kg (ChemProp, Franco, Fu & Trapp model)
The adsorption potential of
the substance, was predicted using the established calculation
interfaces EPISuite v4.11 and ChemProp v6.4.
Koc was predicted with the KOCWIN v. 2.00 calculation tool according to
the MCI method (US EPA EPISuite v4.11). Based
on the neutral chemical form of octanoic acid, the estimated Koc value
was 28.94 L/Kg.
However, since octanoic acid
is a weak acid with a pKa of 5.3 and occurs in its ionisable form in the
environment, the Koc was additionally estimated based on the soil-water
partitioning coefficient calculation method for ionizable substances
developed by Franco, Fu & Trapp (2009). Considering the speciation of
the molecule in the calculation the Koc value amounts 111.61 L/Kg. This
value was used for further assessment.
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