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EC number: 217-168-8
CAS number: 1761-71-3
The data refer to the charged molecule.
pH 5: 17047
pH 7: 17045
pH 8: 17034
Koc Estimate from MCI:
First Order Molecular Connectivity Index
Non-Corrected Log Koc (0.5231 MCI + 0.60)
2 Nitrogen-to-Cycloalkane (aliphatic)
Corrected Log Koc
Koc Estimate from Log Kow:
Log Kow (calculated)
Non-Corrected Log Koc (0.55313 logKow + 0.9251)
Adsorption to solid soil phase expected.
The Koc value for PACM (4,4'-methylenebis(cyclohexylamine)) was
estimated by the Molecular Connectivity Index (MCI) module and the log
KOW module. The MCI method is the more reliable of the two calculation
methods in the KOCWIN v2.00 model. The molecular weight of PACM
(molecular weight = 210.37 g/mol) falls within the molecular weight
range of both the training data set (MW range 32.04 g/mol to 665.02
g/mol) and the validation data set (73.14 g/mol to 504.12 g/mol). The
correction factor for the nitrogen-to-cycloalkane (aliphatic) structure
(-0.861602) was applied twice (-1.7232) to the calculation of the log
Koc by the MCI methodology. The MCI method resulted in a Koc of 446 (log
Koc = 2.65), while the log KOW method gave a slightly lower Koc of 103
(log Koc = 2.01). Both calculated values refer to the uncharged
molecule. However at environmentally relevant conditions (pH 5 to 8),
PACM will be present in ionised form (pKa2 = 11.1 at 20 °C; Baltussen,
Therefore, the Koc was also calculated for the environmetally
relevant pH range according to Franco and Trapp (2008, 2009, 2010). This
resulted in a log Koc of 4.23 at pH 5 to 8 (Koc = 17047 at pH 5 to Koc =
17034 at pH 8).
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