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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. Furthermore according to Article 25 of the same Regulation testing on vertebrate animals shall be undertaken only as a last resort.

 

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.

 

For the assessment of Ethanol, 2,2'-oxybis-, reaction products with ammonia, morpholine derivs. residues (CAS 68909-77-3) (Q)SAR results were used for the estimation of the Henry’s Law constant. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment.

 

Therefore, further experimental studies on the Henry’s Law Constant are not provided.

 

Assessment:

Since ethanol, 2,2'-oxybis-, reaction products with ammonia, morpholine derivs. residues (CAS 68909-77-3) is a mixture consisting of a variety of components a single HLC value cannot be calculated. Therefore, the evaporation potential was assessed on the basis of the calculated HLC values for the major components of the UVCB using the bond estimation method of the HENRYWIN v3.20 module of EPI Suite v4.11 (US EPA, 2012). The major components of the mixtures are:

- 111-46-6          (>= 0 - <= 10%)

- 109-11-5          (>= 0 - <= 5%)

- 3603-45-0        (>= 5 - <= 30%)

- 20207-13-0      (>= 5 - <= 30%)

- 1723-94-0        (>= 1 - <= 10%)

- 6425-39-4        (>= 5 - <= 30%)

- 54384-47-3      (>= 1 - <= 30%)

The table below contains the HLC values as well as the information if the respective component is within applicability domain of the model. HENRYWIN estimates refer to the uncharged molecule. Under environmental conditions three of the five main components will be present as cations, which further reduce the evaporation potential. The individual values are listed below: 

 

CAS No.

Henry's Law Constant (Pa*m³/mol)

Remark

111-46-6

2.06E-04

in applicability domain (AD)

6425-39-4

1.78E-09

not in AD

109-11-5

9.09E-05

in AD

20207-13-0

5.38E-08

not in AD; ionisable

1723-94-0

1.14E-07

not in AD

3603-45-0

1.91E-08

not in AD

54384-47-3

9.59E-10

not in AD

 

In summary, the estimated HLC values for the major components of the target item range from 9.59 E-10 Pa*m³/mol (for CAS 54384-47-3) to 2.06E-04Pa*m³/mol (for diethylene glycol; CAS 111-46-6). The Henry's Law Constant, determined for diethylene glycol (CAS 111 -46 -6), will be used as worst case for the calculation of the PNEC soil. Based on the estimated values for the major components, it can be concluded that ethanol, 2,2'-oxybis-, reaction products with ammonia, morpholine derivs. residues (CAS 68909-77-3) will not evaporate into the atmosphere.