Fatty acids, C16-18 (even numbered), reaction products with tetraethylenepentamine, acetates (salts)

Endpoint summary

Additional information

C16 18FA-TEPA-compound is a yellow solid at 20°C and 1013 hPa (visual assessment during test on physicochemical properties (melting point, boiling point)).

 

The melting range of C1618FA-TEPA-compound was determined to be between 43.9 and 49.8°C (determined according to EU method A.1, December 1992 and OECD guideline 102, 27 July 1995; thermal analysis).

 

The boiling point of C16 18FA-TEPA-compound was determined according to EU method A.2, December 1992 and OECD guideline 103, 27 July 1995 (differential scanning calorimetry). No boiling point was detected prior to decomposition.

 

The density of C1618FA-TEPA-compound was determined according to EU Method A.3 (30 May 2008) and OECD guideline 109 (27 July 1995) using a gas displacement pycnometer. The density of C16 18FA-TEPA-compound is 1.043 g/cm³ at 20°C.

 

In accordance with column 2 of REACH Annex VII 7.14, a study on granulometry does not need to be conducted if the substance is marketed or used in a non solid or granular form: The substance is marketed as waxy flakes.

C1618FA-TEPA-compound is a UVCB substance with the fatty acid used for manufacture having a variable chain length and the tetraethylenepentamine being a complex mixture of several amine constituents. So formation of a number of different amidoamines is conceivable. The vapour pressure can only be calculated for distinct structures, not for the mixture. By way of example the amidoamines (1) and (2), see attached image file, were chosen for the determination of the vapour pressure (estimated by calculation usingACD PhysChem software ACD/Labs Release 12.00, Product version 12.01.). These compounds are expected to be the major reaction products. The acetates, formed at the neutralisation step are not taken into account as it does not make sense to determine the vapour pressure of salts.

The vapour pressure of the main constituents ofC1618FA-TEPA-compound is calculated to be <0.1 Pa(0.1 Pa at 197.5°C for N-(2-{[2-({2-[(2-aminoethyl)amino]ethyl} amino)ethyl]amino} ethyl)hexadecanamide and 0.1 Pa at 210.1°C for N-(2-{[2-({2-[(2-aminoethyl)amino]ethyl} amino)ethyl]amino}ethyl)octadecanamide).

Estimation of the vapour pressure with Episuite V4.11, MPBPWIN v1.43 resulted in VP=6.78E-011 Pa at 20°C and VP=2.77E-007 Pa at 65°C for N-(2-{[2-({2-[(2-aminoethyl)amino]ethyl} amino)ethyl]amino} ethyl)hexadecanamide; and VP=1.2E-011 Pa at 20°C and VP=6.46E-008 Pa at 65°C for N-(2-{[2-({2-[(2-aminoethyl)amino]ethyl} amino)ethyl]amino}ethyl)octadecanamide).

The vapour pressure is lower than the lowest value used by Chesar for risk assessment (0.01 Pa), thus 0.001 Pa was selected as key value for chemical safety assessment.

 

The n-Octanol-Water partition coefficient (log Pow) of C16 18FA-TEPA-compound was determined according to OECD guideline 117 (30 March 1989) and EU method A.8 (December 1992) using the HPLC method. The retention times were below the lowest reference substance used. The log Pow of C1618FA-TEPA-compound was found to be below 0.3.

 

The water solubility of C1618FA-TEPA-compound was determined according to OECD Guideline 105 (27 July 1995) and EU method A.6 (30 May 2008) using the column elution method.The sample measurement was performed by HPLC. The test item was below the detection limit of 0.15 mg/L. Thus, the water solubility of C1618FA-TEPA-compound is <0.15 mg/L at 20°C.

 

According to the Pendant Drop Method, the surface tension of the structurally closely related source substance Oleic-acid based IQAC, DMS quaternised) was 27.0 mN/m. at 23°C and a concentration of 500 mg/L.

 

The flammability of C1618FA-TEPA-compound was tested according to EU method A.10. About 30 g of the test item were used to form the test pile. After the flame application to one end of the pile forming of a yellowish molten mass was visible. An ignition of the substance could not be observed. According to the guideline the execution of the main test was not necessary. C1618FA-TEPA-compound is not highly flammable.

According to REACH regulation, Annex VII, 7.12 column II the determination of auto flammability is not required for solids with a melting point below 160°C. The melting point of the substance is in the range of 43.9-49.8°C.

 

Explosive properties testing does not need to be conducted as there are no chemical groups associated with explosive properties in the molecule.

 

In accordance with column 2 of REACH regulation annex VII, 7.13, oxidising properties testing does not need to be conducted, as the substance does not contain any structural groups known to be correlated with a tendency to react exothermally with combustible material.

 

According to REACH Annex IX, 7.15, column 1, a study on stability in organic solvents is only required if stability of the substance is considered to be critical.

 

Due to the complex composition of C16-18FA-TEPA-compound (UVCB substance) the dissociation constant (pKa) can only be given for distinct structures. An estimation of the mixture cannot be given. The dissociation constant of representative structures was estimated by calculation using ACD PhysChem software ACD/Labs Release 12.00, Product version 12.01. By way of example the amidoamines (1) and (2), see attached image file, were chosen for the determination of the dissociation constant. These compounds are expected to be the major reaction products. The acetates, formed at the neutralisation step are not taken into account as it does not make sense to determine the dissociation constant of salts. The pKa of the most acidic position was calculated to be 16.08 ± 0.46 for both structures. The pKa of the basic positions ranges from -0.78 ± 0.7 to 9.77 ± 0.19.

Acetic acid is one of the constituents of C16-18FA-TEPA-compound. The pKa of Acetic acid is reported to be 4.76 at 25°C (date from SRC PhysProp database).

 

According to REACH Annex XI, 1 a study on viscosity is technically not feasible, as the substance is a solid at ambient temperature.