Dodecanoic acid, 2,2-dimethyl-3-oxopropyl ester

Endpoint summary

Additional information

Appearance/physical state/colour

Aldehyde L is a faint yellow, almost odourless substance which is liquid at 20 °C and 101.3 kPa.

Melting point

The determination of the melting point of 2,2-Dimethyl-3-lauroyloxy-propanal was performed according to OECD Guideline 102 resp.EU Method A.1. The melting point was determined to be 15.45 °C, this value being the mean of two independent determinations (15.4 and 15.5 °C). The melting point of the reference item lays within the accepted range.

Boiling point

The determination of the boiling point of 2,2-Dimethyl-3-lauroyloxy-propanal was performed according to OECD Guidline 103 resp. EU Method A.2.The boiling point was determined as 149.3 °C under decomposition, this value being the mean of two independent determinations.

Density

The determination of the density of 2,2-Dimethyl-3-lauroyloxy-propanal was performed according to OECD Guidline 109 resp. EU Method A.3. Using the pycnometer method, a density of 0.9086 ± 0.0023 g/cm³ (in SI-Units: 0.0009086 kg/m³) (relative density: 0.9086) was measured (20 °C), this value being the mean of three independent determinations with the error of determination. Standard deviation was 0.0002 g/cm³, showing a good correlation of the three determinations.

Particle size distribution (Granulometry)

The particle size distribution was not determined as according to column 2 of REACH Annex VII, the determination of particle size distribution (required in section 7.14) does not need to be conducted as the substance is marketed or used in non-solid or non-granular form. At room temperature (20 °C) Aldehyde L is a liquid.

Vapour pressure

The vapour pressure of Aldehyde L was determined following EU Method A.4 by the effusion method (weight loss). The vapour pressure was determined at four different temperatures. 1/T was plotted versus log(P). The linear regression of 1/T vs. log(P) shows a correlation coefficient r² of 0.985. For the test item 2,2-Dimethyl-3-lauroyloxy-propanal, the following vapour pressures at 20 and at 25 °C were calculated from the regression equation:

Vapour pressure at 20 °C: 5.83E-03 Pa

Vapour pressure at 25 °C: 6.39E-03 Pa

Partition coefficient

The partition coefficient (n-octanol/water) of Aldehyde L was assessed in accordance with OECD guideline no. 117, EU method A.8 and OPPTS 830.7570 guideline. In the course of this study the partition coefficient (Pow) of Aldehyde L was determined using high performance liquid chromatography. Retention times of components of Aldehyde L are higher than the last eluting standard (DDT); therefore an accurate value of log Pow could not be given. The extrapolated log Pow value calculated for Aldehyde L (peak 1, retention time: 12.56 minutes) and Aldehyde L (peak 2, retention time: 13.53 miutes) are 7.20 and 7.41, respectively. A value of 7.41 was used as worst case for the risk assessment.

Further, the estimation of the log Pow of Aldehyde L was performed using the US EPA EPIWIN logKow (version 1.67) program. For Aldehyde L, a log Pow of 5.65 was estimated.

Water solubility

The determination of the water solubility of Aldehyde L was performed according to EU Method A.6 and OECD Guideline 105. A defined value for the solubility in water could not be determined. This is due to the test item properties: hydrolysis prevents the reaching of a solubility equilibrium. The test item reacts with oxygen-free water in approx. 60 minutes to products other than the carbon acid, the latter being a product of the reaction with oxygen.Therefore, no solubility in equilibrium can be stated as hydrolysis of the test item is so fast. The estimation of the water solubility of Aldehyde L was performed using US EPA EPIWIN WSKOW (version 1.41) program. A water solubility of 0.679 mg/L at 25 °C was estimated for Aldehyde L.

Surface tension

In accordance with column 2 of REACH Annex VII, the surface tension study does not need to be conducted as the water solubility is below 1 mg/L at 20 °C. The water solubility was calculated to be 0.679 mg/L at 25 °C. Therefore, a study for determination of the surface tension need not be conducted.

Flash point

The determination of the flash point of Aldehyde L (2,2-Dimethyl-3-lauroyloxy-propanal) was performed according to EU Method A.9. A flash point of 135.5 ± 5.0 °C was measured, this value being the mean of three independent determinations. An exact determination was not possible because of the reactivity of the test item when getting in contact with ambient oxygen.

Autoflammability

The determination of the autoignition temperature of Aldehyde L was performed according to EU Method A.15. An autoignition temperature of 370 ± 2.5 °C was determined, this value being the mean of three independent determinations. The autoignition temperature of the test item was determined to be 370 °C.

Flammability

Flammable gases

The test item is a liquid at ambient conditions. This hazard class is only applicable for gases. Thus, the substance was not considered for classification as flammable gas.

 

Flammable liquid

The determination of the flash point of Aldehyde L (2,2-Dimethyl-3-lauroyloxy-propanal) was performed according to EU Method A.9 A flash point of 135.5 ± 5.0 °C was measured, this value being the mean of three independent determinations. An exact determination was not possible because of the reactivity of the test item when getting in contact with ambient oxygen.

 

Flammable solids

The test item is a liquid at ambient conditions. This hazard class is only applicable for solids. Thus, the substance was not considered for classification as flammable solid.

 

Pyrophoric liquids

In accordance with section 2.9.4 Annex I of Regulation (EC) No 1272/2008 and ECHA guidance on the application of CLP Criteria section 2.9.4.2 the classification procedure for pyrophoric liquids need not to be applied when experience in manufacture or handling shows that the liquid does not ignite spontaneously on coming into contact with air at normal temperatures (i.e. the liquid is known to be stable at room temperature for prolonged periods of time (days)). Based on the experience in handling and use the substance is not known to ignite spontaneously when coming into contact with air at normal temperatures. Thus, no study was conducted and the substance was not considered for classification as pyrophoric liquid.

 

Pyrophoric solids

The test item is a liquid at ambient conditions. This hazard class is only applicable for solids. Thus, the substance was not considered for classification as pyrophoric solid.

 

Self-heating substances and mixtures

In accordance with ECHA guidance on the Application of the CLP Criteria section 2.11.4.2 and ECHA guidance on IR/CSA chapter R.7a section R7.1.10.7 the test does not to be conducted as in general liquids are not classified as self-heating since the phenomena applies only to solids and the test method is not applicable to liquids according to ECHA guidance on the Application of the CLP Criteria section 2.11.4.2.

 

Substances which, in contact with water, emit flammable gases

In accordance with column 2 of REACH Annex VI and with Regulation (EC) No 1272/2008 Annex I section 2.12.4 and ECHA guidance on the application of CLP Criteria section 2.12.4.2 the classification procedure for this hazard class need not to be applied. Based on the experience in handling and use the substance does not react with water and in addition the test substance is not pyrophoric. Thus, no study was conducted and the substance was not considered for classification.

 

Flammable Aerosols

Section 2.4.2 of Guidance on the application on the CLP Criteria state as follows: “Aerosols, this means aerosol dispensers, are any non-refillable receptacles made of metal, glass or plastics and containing a gas compressed, liquefied or dissolved under pressure, with or without a liquid, paste or powder, and fitted with a release device allowing the contents to be ejected as solid or liquid particles in suspension in a gas, as a foam, paste or powder or in a liquid state or in a gaseous state." Thus, as the substance does not meet the definition for aerosol, the test for aerosols was waived. Consequently the substance has not to be considered for classification for this hazard class.

 

In conclusion, the substance has not to be considered as flammable gas, flammable liquid, flammable solid, flammable in contact with water, flammable aerosol, pyrophoric solid, pyrophoric liquid or self-heating substance.

Explosiveness

Based on the structure of the molecule and taking into account the provisions laid down in Regulation (EC) 1227/2008 (CLP), the test item does not have to be classified with respect to explosiveness. In accordance with column 2 adaptation statement of Annex VII Regulation (EC) No 1907/2006 (REACH), the determination of the explosive properties (as required in section 7.11 of Annex VII) was waived based on a structural assessment of the substance. The test item does not contain any functional groups quoted in ‘Manual of Tests and Criteria’ (seventh revised edition, appendix 6, and table A 6.1) which may indicate explosive properties. Therefore, it can be concluded by expert judgment that this substance is not explosive.

Oxidising properties

Oxidising gases

The test item is a liquid at ambient conditions. This hazard class is only applicable for gases. Thus, the substance was not considered for classification as oxidising gases.

 

Oxidising liquids

According the screening procedures as described in Appendix 6 of the Manual of Tests and Criteria seventh revised edition United Nations 2019 for organic compounds, the classification procedure for oxidising substances of Division 5.1 need not to be applied if:

(a) The compound does not contain oxygen, fluorine or chlorine; or

(b) The compound contains oxygen, fluorine or chlorine and these elements are chemically bonded only to carbon or hydrogen.

 As the test item contains oxygen chemically bonded only to carbon and hydrogen the classification procedure does not need to be applied.

 

Oxidising solids

The test item is a liquid at ambient conditions. This hazard class is only applicable for solids. Thus, the substance was not considered for classification as oxidising solid.

Stability in organic solvents and identity of relevan degredation products

In accordance with column 1 of REACH Annex IX, the stability in organic solvents study does not need to be conducted as the stability of the substance is not considered as critical.

Dissociation constant

According to the Annex IX Standard Information Requirements of Regulation (EC) No 1907/2006 (REACH), the dissociation constant study does not need to be conducted as the substance is hydrolytically unstable (Please refer to IUCLID section 5.1.2). The study on hydrolysis was waived as the substance was determined to be readily biodegradable (Please refer to IUCLID section 5.2.1). Data from the water solubility study clearly shows, that the substance is hydrolitically not stable. Thus, it is technically not feasible and scientifically not justified to perform the study on the dissociation constant.

Viscosity

A study was conducted according to OECD test guideline 114 to determine the dynamic viscosity of the test item using the forced ball viscometer. The dynamic viscosity was determined to be 11.6 mPa*s at 20 °C and 6.5 mPa*s at 40 °C, respectively. No observations were made which cause doubt on the validity of the outcome of the study.