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Environmental fate & pathways

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Description of key information

Additional information

Adsorption / desorption

The Soil Adsorption Coefficient (Koc) of ‘Esterification products of 1,3-dioxo-2-benzofuran-5-carboxylic acid with nonan-1-ol’, calculated using the EPA model KOCWIN v2.00, is in the range:

Log Koc = 8.4551 ÷ 9.2370 corresponding to (2.852 ÷ 17.26)E+8 L/kg (MCI method)

Log Koc = 7.8648 ÷ 8.6871 corresponding to (0.732 ÷ 4.865)E+8 L/kg (log Pow method)

Overall, the MCI methodology is somewhat more accurate than the Log Kow methodology, although both methods yield good results.

The key value is within the estimation range of the predicted water solubility of the 15 principal components of the assessed UVCB substance.

According to the McCall classification scheme, this means that the above UVCB substance is immobile (Koc > 5000) on soil.

These estimates are supported by experimental data on a close structural analogue of the registered substance which found a Log Koc >5.67

Henry's Law constant

The Henry's Law Constant (HLC) of ‘Esterification products of 1,3-dioxo-2-benzofuran-5-carboxylic acid with nonan-1-ol’, calculated using the EPA model HENRYWIN v3.20, is in the range:

 

HLC bond= (0.099 ÷ 0.231) Pa-m3/mole

HLC group= (0.052 ÷ 0.174) Pa-m3/mole

 

The key value is within the estimation range of the predicted HLC of the 15 principal components of the assessed UVCB substance.

This estimate is less accurate because that components are outside of the MW range of the training set compounds.

According to these results, the assessed UVCB substance appears slightly volatile from surface water.

Distribution modelling

Distribution in environmental compartments has been calculated using a Fugacity model, under the emission scenario of 1000 kg/h into each of air, water and soil compartments, according to Mackay, Level III. Distribution in various environmental compartments is estimated as: Air= 0.37%; Water= 10.2%; Soil= 49.8% and Sediment= 39.7%.

Soil and sediment were then found to be the major target compartments.