Registration Dossier
Registration Dossier
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EC number: 203-851-8 | CAS number: 111-26-2
Endpoint summary
Administrative data
Description of key information
Additional information
Adsorption / desorption
In accordance with column 2 of REACH Annexes VIII and IX, the study does not need to be conducted if based on the physicochemical properties the substance can be expected to have a low potential for adsorption (e.g. the substance has a low octanol water partition coefficient), or the substance and its relevant degradation products decompose rapidly. The substance has a log Kow of 2.06 (@ 25 °C) and is readily biodegradable.
In addition the Koc value was estimated using QSAR models. According to the MCI method of the KOCWIN v2.00 module of EPI Suite v4.11, the substance has a log Koc of 2.17 (Koc 146.9). The MCI module is more reliable than the second method of KOCWIN v2.00, which estimates the KOC based on the log Kow. The latter method resulted in a log Koc of 2.043 (Koc of 110).These estimates are representative for uncharged molecules.
At environmentally relevant conditions, the substance will be present in ionised form (pKa = 10.7 (@ 25 °C)). Therefore the adsorption coefficient was calculated according to Franco & Trapp (2008, 2009, 2010) to correct for the charged molecule at pH 5, 7, and 8. The resulting Koc at pH 7 is ca. 1309 (range pH 5 to 8: 1307-1309). It can be concluded that significant adsorption to the solid soil phase is not to be expected.
Distribution
Henrys Law constant
In a publication (Christie and Crisp 1967) the activity coefficients of n-primary, secondary and tertiary aliphatic amines were reported. Using a modification of the air-bubbling method of Shaw & Butler the partial vapour pressures of the amines in solution were determined at 25 °C. The Henrys Law constant was calculated based on the molar fraction and the partial pressure of the respective amine.
The Henrys Law constant of the uncharged molecule was calculated to be 2.73 Pa*m3 / mol at 25 °C.
In addition the Henrys Law constant was calculated using US EPA EPISuite software. The Henrys Law constant was calculated to be 3.17 Pa*m3 / mol at 25 °C. The substance is within the applicability domain of the model. Thus, the result was regarded as reliable. Furthermore the Henrys Law constant was calculated based on the vapour pressure and the water solubility of the test item. The water solubility of the test item is below 1 mol/L and is therefore within the applicability domain of the model. The Henrys Law constant was calculated to be 8.94 Pa* m3/mol at 25 °C.
According to the REACH Guidance Document R7a, Appendix R.7.1-2 pH correction of partition coefficients for ionisable substances, p. 189, May 2008 the Henrys Law constant of the uncharged molecule was corrected for ionisable substance. Based on the result of Christie and Crisp 1967 the Henrys Law constant for the charged molecule at 25 °C was calculated to be 0.00000543 Pa*m3 / mol at pH = 5, 0.000543 Pa*m3 / mol at pH = 7 and 0.0543 Pa*m3 / mol at pH = 9 respectively.
All reported values are in the same range. A Henrys Law constant of 2.73 Pa*m3 / mol at 25°C for the uncharged molecule was regarded as most reliable and was therefore chosen as key value for chemical safety assessment. Based on the criteria of OECD TG 23 as the Henrys Law constant is below 100 Pa*m3/mol the substance was considered not to evaporate into the atmosphere from the water surface.
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