Fatty acids, C16-18, reaction products with triethanolamine, di-Me sulfate-quaternized

Endpoint summary

Additional information

Experimental data on physicochemical properties are mainly available for the structurally related source substance partially unsaturated TEA-Esterquat. The target and source substance vary only marginally in the fatty acid chain-length distribution, and the distribution of mono-, di-, and tri-esters is identical. Therefore, their physicochemical properties are assumed to be within the typical variation of measured results. A justification for read-across is attached to Iuclid section 13.

 

Physical state

Fully saturated TEA-Esterquat is a colourless wax at at 20°C and 1013 hPa..

 

Melting point

The melting point of the source substance partially unsaturated TEA-Esterquat was investigated using three different methods (OECD Guideline 102 and EU-Method A.1., differential scanning calorimetry and capillary method) and the Penetrometer-Test. The test item has no specific melting point. With increasing temperature, the viscosity of the test item decreases. According to the Penetrometer-Test, the test item is a solid up to a temperature of 85°C. The test item is fluid at 110°C (mp:>85-110°C). Due to very similar composition, a similar behaviour is also expected for the target substance fully saturated TEA-Esterquat.

 

Boiling point

The boiling point of the source substance partially unsaturated TEA-Esterquat was investigated in a study conducted according to OECD Guideline 103 and EU-Method A.2. (differential scanning calorimetry) and in addition via the capillary method. Based on the results obtained it can be concluded that the test item decomposes at temperatures >=260°C and therefore a boiling point cannot be determined at atmospheric pressure. Due to very similar composition, a similar behaviour is also expected for the target substance fully saturated TEA-Esterquat.

 

Density

The density and the relative density of the source substance partially unsaturated TEA-Esterquat were determined using OECD Guideline 109 and EU-Method A.3 (air comparison pycnometer method). The density of partially unsaturated TEA-Esterquat was determined to be 1.059 g/cm³ at 20°C and the relative density (20/4) was determined to be 1.059 using a density of water at 4°C (0.999972 g/cm³). Due to very similar composition, this result applies also to the target substance fully saturated TEA-Esterquat.

 

Particle size distribution

According to the REACH Regulation, Annex VII, column 2 the study does not need to be conducted if the substance is marketed or used in a non solid or granular form. The test item is a highly viscous liquid at ambient temperature.

 

Vapour pressure

The vapour pressure of partially unsaturated TEA-Esterquat was determined via vapour pressure balance (effusion method; OECD guideline 104 and EU-Method A.4) in the temperature range of 16 to 138°C. Two measurements were carried out (test item was degassed under vacuum; first run and without degassing; second run). No signal was observed up to a temperature of 39°C. Above 43°C, a vapour pressure could be measured. Based on the experimentally derived results and using the Antoine equation the vapour pressure at 20, 25, and 50°C were calculated. The test item shows a very low vapour pressure at ambient temperature (20°C: 4.4E-06 hPa, 4.4E-04 Pa; 25°C: 6.7E-06 hPa, 6.7E-04 Pa).

This very low vapour pressure applies also to the target substance fully saturated TEA-Esterquat due to practically identical structure. In addition, the substances are salts with ionic structure of one long-chained organic ammonium cation and the anionic counter ion. For these substances, a vapour pressure of almost zero is expected.

 

Log Kow

The n-Octanol/water partitioning coefficient (log Kow) of partially unsaturated TEA-Esterquat was calculated from the individual solubilities in 1-octanol and water at 20 °C, respectively. The log Kow is reported to be 1.9 at 20°C.

However, due to the surface-active properties of the test substance, the 'real' water solubility is overestimated. Therefore, the result should be treated with care.

Due to uncertainties with the measured values for surface active substances, a calculation of the n-octanol/water-partition coefficient (log Kow) was performed. Kow values fort the most lipophilic Mono-, Di- and Triester species (C18 chain-length, saturated) were calculated separately, using the chemical properties prediction software ACD/Labs v12 of company Advanced Chemistry Development, Inc. and experimental data of [Me-14C] MDEA Esterquat (NOTOX 489708). For experimental data input to ACD/Labs, adsorption coefficients of [Me-14C] MDEA Esterquat were used for calculation of the log Kow according to the Lyman-method. Individual log Kow values were -2.95 (Monoester), 5.04 (Diester) and 13.93 (Triester). Outputs were then weighted to calculate a mean log Kow. The calculated log Kow of TEA-EQ was 4.725. This value was used as a reasonable worst case for the assessment.

 

 

Water solubility

The water solubility of the source substance partially unsaturated TEA-Esterquat was investigated in a study conducted according to OECD Guideline 105 and EU-Method A.6 and using HPLC/MS/MS for quantification. HPLC/MS/MS proved to be a suitable analytical tool. Based on the results of the preliminary test, the flask method was used for the determination of the water solubility. In the main test, on the one hand the test item was dissolved in distilled water and the water solubility was measured at 10, 20, and 30°C without adjustment of the pH and on the other hand the water solubility of the test item was determined in buffered systems (pH 4, 7, and 9) at 20°C. The following results were obtained:

1. Solubility in water without pH adjustment (distilled water being in equilibrium with atmospheric carbon dioxide) at 10, 20, and 30°C: 2171 (pH 3.73, 10°C), 2244 (pH 3.86, 20°C), and 2359 mg/L (pH 3.83, 30°C). The water solubility was not found to be temperature dependent.


2. Solubility in buffered water at pH 4-9 and 20°C: 5.30 (pH 4.05), 3.39 (pH 7.08), and 19.4 mg/L (pH 9.11; at 20°C each).

Based on the results in buffered systems it can be assumed that the water solubility is dependent on pH. However, due to the bipolarity of the molecules, it is noted that the counter ions present in the buffers (phosphate, citrate and borate, respectively) obviously have a more distinct influence on solubility than pH, since the solubility is almost three orders of magnitude below that in pure water. Finally, at higher pH values, a change in composition due to hydrolysis may have a greater influence on the absolute solubility of the test item.

 

The water solubility of the target substance fully saturated TEA-Esterquat is assumed to be the same due to practically identical molecular structure.

 

Surface tension

The surface tension of the source substance partially unsaturated TEA-Esterquat was examined in a study conducted according to OECD Guideline 115 and EU-Method A.5 (ring method). The mean surface tension of an aqueous solution of 1 g/L partially unsaturated TEA-Esterquat was determined at 41.8 mN/m at 20°C. Because the test item shows a surface tension lower than 60 mN/m, the test item has surface active properties. Based on similar composition this result also applies to the target substance fully saturated TEA-Esterquat.

 

Flammability, auto-flammability

No self-ignition temperature was observed for the source substance partially unsaturated TEA-Esterquat until the maximum temperature of 402°C, according to the testing guideline for auto-flammability (solids-determination of relative self-ignition temperature) in the sense of the consolidated version of Council Directive 67/548/EEC, Annex V, Method A.16 (Council Directive 92/69/EEC).

The flammability of partially unsaturated TEA-Esterquat was investigated in a study conducted according to EU-Method A.10. In a preliminary test, the test item could not be ignited with a flame. Therefore, the main test was not necessary to be conducted.

Based on the results, the test substance is not a highly flammable solid in the sense of the consolidated version of Council Directive 67/548/EEC, Annex V, Method A.10 (Council Directive 92/69/EEC). Due to practically identical molecular structure, also the target substance fully saturated TEA-Esterquat is considered not to be susceptible to self-ignition and not highly flammable.

 

Explosive and oxidizing properties

As indicated by structural aspects and underlined by estimated thermodynamic properties for the source substance partially unsaturated TEA-Esterquat, fully saturated TEA-Esterquat is not considered to have explosive and oxidising properties. Based on the results obtained with the capillary method, the decomposition of the substance starts at 260°C at atmospheric pressure.