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EC number: 201-070-7
CAS number: 77-93-0
to the low soil adsorption potential of triethyl citrate (TEC) and in
accordance with REACH, Annex VIII, Section 9.3.1, Column 2, a study to
investigate this property does not need to be conducted, since the
substance specific logPow was found to be 1.17 (Villa, 2011).
For completeness, the organic carbon
coefficient (Koc) was predicted with the help of the computer program
KOCWIN v2.00 (by US-EPA). Two models are used: the Sabljic molecular
connectivity (MCI) method and the traditional method (based on logPow).
The MCI method is taken more seriously into account, due to the fact
that it includes improved correction factors, resulting in a Koc value
of 21.02 L/kg for the chemical compound. The traditional method gives a
value of 10.71 L/kg, whereby the experimentally determined logPow is
taken into account.
Henry`s Law constant
The Henry's Law Constant was calculated with
the computer program HENRYWIN (v3.20) made available by the U.S.
Environmental Protection Agency. This program estimates the Henry's Law
Constant of organic compounds at 25°C by two separate methods that yield
two separate estimates. The first method is the Bond Contribution Method
and the second is the Group Contribution Method. Both the Group Method
and Bond Method are susceptible to estimates resulting in "Missing
Fragments". When a compound is split into groups or bonds, one or more
of the resulting groups or bonds may not have a value in the library of
available values. The Group Method is much more likely to have a
"Missing Fragment" occurrence (meaning an HLC estimate is not possible),
as in this case: The Group Method showed an “incomplete Result”, using
the Bond Method a Henry´s Law Constant of 6.48 E-005 Pa*m3*mol-1 was
calculated for the substance triethyl citrate at 25 °C.
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