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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 slowly evaporate into the atmosphere. However, as the substance is completely ionized under environmentally relevant conditions, the evaporation is overestimated.

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):
11.15
at the temperature of:
25 °C

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.

For the assessment of Tridecalamine, branched and linear (CAS 86089 -17 -0) (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:

Tridecylamine, branched and linear (CAS 86089 -17 -0) is a mixture of alkylamines of C13 isomers (99.8 -100%). The assessment of the Henry's Law constant is, therefore, based on the available data of the representative isomers1-tridecanamine (CAS 2869-34-3, linear) and the branched isomer C13H29N of CAS 86089 -17 -0).

For the linear isomer 1-tridecanamine (CAS 2869-34-3) a Henry’s Law Constant of 11.15 Pa*m³/mol at 25 °C was experimentally determined using a thermodynamic method (Altschuh et al., 1999).

 

In addition, the Henry's law constant of the representative isomers 1 -tridecanamine (CAS 2869 -34 -3, linear) and the branched isomer C13H29N of CAS 86089 -17 -0) was estimated to be 23 Pa*m³/mol at 25 °C, using the bond estimation method of HENRYWIN v3.20 implemented in EPISUITE v.4.11 (BASF SE, 2014, 2020). The substances were not within the estimation domain of the model since the maximum number of occurrence of three bonds was exceeded by the substances. Therefore, the estimate may be less accurate. However, as the bond estimation method is regarded to be a reliable estimation method, the calculations are used to support the experimental result. The HENRYWIN estimate refers to the uncharged molecule.

The experimental and estimated HLC values indicate that, from the water surface, the substance will slowly evaporate into the atmosphere. However, as the substance is completely ionized under envrionmentally relevant conditions, the evaporation is overestimated (pKa = 8.8, see IUCLID Ch. 4.21).