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Environmental fate & pathways

Adsorption / desorption

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Description of key information

1) The Koc was calculated to be 769.9 L/kg (MCI method estimation) and 208.2 L/kg (traditional method based on logPow), respectively. [with KOCWIN v2.00 (EPIWIN software by US-EPA)]
2) Read-across data from Tributyl-O-acetylcitrate (CAS 77-90-7): Log Koc= 4.271 [HPLC method]

Key value for chemical safety assessment

Koc at 20 °C:
769.9

Additional information

The prediction for soil adsorption property of tributyl citrate was determined by the KOCWIN program (v2.00) made available by U.S. Environmental Protection Agency. This program requires just the input of the chemical structure of the desired compound by SMILES notation. It estimates the organic-normalized sorption coefficient for soil, which is designated as KOC. The following two models are used: the Sabljic molecular connectivity (MCI) method as well as the traditional method which is based on the logPow value of the substance. The MCI method is taken more seriously into account, due to the fact that is includes improved correction factors, resulting in a KOC value of 769.9 L/kg for the chemical compound. The traditional method (based on an experimental logPow of 3.5) gives a value of 208.2 L/kg.

Accordingly the substance has a moderate potential for sorption onto soil organic matter.

Further, the adsorption potential to soil / sewage sludge of tributyl acetylcitrate was investigated in a study conducted according to OECD 121 and EU Method C.19 using the HPLC method. A log Koc of 4.271 was determined. It can be assumed that the same applies to tributyl citrate (CAS 77-94-1) as it is a near analogue to the test substance acetyl tributyl citrate.

[LogKoc: 2.89]