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Environmental fate & pathways

Henry's Law constant

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Description of key information

From the water surface the substance will not evaporate into the atmosphere.

Key value for chemical safety assessment

Additional information

QSAR-disclaimer

In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met.

According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided. 

Assessment:

The substance is an UVCB substance. In accordance with Annex IX, Section 9.3.2 and Section 9.2.1.2 the assessment of bioaccumulation or bioconcentration and biodegradation of each constituent and impurity present in concentrations at or above 0.1% (w/w) must be performed. Since the substance is a complex mixture of isomers and homologues components no purity (% w/w) can be stated. Therefore, the corrected area-% values of constituents were determined by gas chromatography with FID. The evaluated area-% values were corrected with the content of water.

The following five main constituents which concentrations at or above 10 area % along with two constituents with the highest and the lowest molecular weight were analytically determined:

1.    Constituent 1 (CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)

2.    Constituent 2 (CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)COC(=O)C=C)

3.    Constituent 3 (CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C=C)COC(=O)C=C)

4.    Constituent 4 (CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C)

5.    Constituent 5 (CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C)

6.    Constituent 6 (CCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)COC(C)COC(=O)C=C)

7.    Constituent 7 (CCC(COCCOCCOC(=O)C=C)(COC(C)COC(C)COC(C)COC(=O)C=C)COC(=O)C=C)

Constituent 2 and 3 were determined to have a concentration of 22.4 area %. Constituent 3, 4 and 5 were determined to have a concentration value of 19.9 area %. The constituent 1 has the lowest molecular weight of 296 g/mol and the concentration of 0.6 area %. The highest molecular weight was determined for the constituent 7 (547 g/mol) which concentration was at 2.9 area %.

Therefore, the assessment of the seven constituents of Laromer PO 33F (EC 601-566-7) was performed.

The Henry’s Law Constant values were calculated for substances by using the bond estimation method of HENRYWIN v3.20 (EPISuite v 4.11. Since Laromer PO 33F is uncharged at physiologically relevant pH values, the estimates are representative for the uncharged molecules of the major components.

The following table provides results for the mentioned above constituents of the substance: constituent 1, constituent 2, constituent 3, constituent 4, constituent 5, constituent 6 and constituent 7

 

Henry’s Law constant (Pa m3/mol)

AD

Constituent 1

6.1E - 5

No

Constituent 2

2.6E - 8

No

Constituent 3

1.9E - 8

No

Constituent 4

5.3E - 10

No

Constituent 5

4E - 10

No

Constituent 6

3E - 10

No

Constituent 7

2.4E - 13

No

As can be seen from the data compiled above, all of the constituents of the registration item are not expected to evaporate into the atmosphere from the water surface. All substances are not within the applicability domain of the estimation model.

 Hence, based on the available calculated data for main constituents of the substance are not expected to evaporate into the atmosphere from the water surface.