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EC number: 205-617-0 | CAS number: 144-15-0
To investigate the soil adsorption potential of tris(2-ethylhexyl) 2-(acetyloxy)propane-1,2,3-tricarboxylate 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 9204000 L/kg for the chemical compound. The traditional method gives a value of 2009000 L/kg, whereby the experimentally determined LogPow (9.94, Frischmann, 2011) is taken into account. Accordingly the substance has a high to very high sorption onto soil organic matter.
Further, a read-across approach to the structural analogue tributyl-O-acetylcitrate (CAS 77 -90 -7) was intended (please refer to the separate read-across statement for further details). The adsorption potential to soil / sewage sludge of the substance was investigated in a study conducted according to OECD Guideline 121 and EU Method C.19, whereby a logKoc of 4.271 was determined. It can be assumed that the same applies to tris(2-ethylhexyl) 2-(acetyloxy)propane-1,2,3-tricarboxylate (CAS 144 -15 -0) as it is a near analogue to the test substance acetyl tributyl citrate.
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 1.15E-003 Pa*m3*mol-1 was calculated for the substance tris(2-ethylhexyl) 2-(acetyloxy)propane-1,2,3-tricarboxylate at 25 °C.
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