Reaction mass of 4-(2,6,6-trimethylcyclohex-2-ene-1-yl)-but-3-ene-2-one and 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one

Endpoint summary

Description of key information

Appearance:

The appearance of test chemical was observed to be yellowish colored organic liquid compound.

Freezing point:

The freezing point of test chemical was determined by Freezing Temperature Method.  No freezing was observed up to -10.20°C. Hence, the freezing point was inferred to be less than -10.20°C.

Boiling point:

The boiling point determination of test substance was done as per the test guideline OECD 103. The method followed was according to Siwoloboff. The boiling point was determined to be 212 °C at 977.7 hPa.

Density:

The density of test substance was determined following OECD guideline 109 according to pycnometer method. The density of the test substance was determined to be 1.05 gm/cm³at 20°C and 961.0 hPa.

Particle size distribution:

the study does not need to be conducted because the substance is marketed or used in a non solid or granular form

Vapour pressure:

Based on available data from reputed publication, the vapour pressure of test chemical was determined to be 0.933257 Pa (0.007 mmHg) at 20 °C.

Partition coefficient:

The Partition coefficient n-octanol/water of test chemical has been determined by the Reverse Phase High performance Liquid Chromatographic Method according to OECD guidelines for testing of chemicals, Method No.117 the Log kow value was determined to be 4.0 at 24°C.

Water solubility:

The water solubility determination of test chemical was done as per the OECD guideline 105 (Water solubility) and OECD 101 by using spectrophotometric analytical method. The solubility of test chemical in water was determined to be 47.62 mg/L at 25°C. On the basis of this value, test chemical was considered to be slightly soluble in water.

Solubility in organic solvent:

The solubility determination of test substance in various organic solvents was done with acetone, acetonitrile, methanol, ethanol, toluene and Dimethylformamide (DMF). The solubility of the test substance in acetone, acetonitrile, methanol, ethanol, toluene and Dimethylformamide (DMF) was determined to be greater than 1000 g/l. Hence, the substance was determined to be highly soluble in all the organic solvents tested.

Surface tension:

Based on the prediction done by ACD labs Software (v12.1.0.50375), the surface tension for test chemical was predicted to be 32.7 ± 3.0 dyne/cm.

Flash point:

The flash point determination of test substance was done. The method is closed cup method using Pensky Martin’s Flash Point Apparatus. The flashpoint of the test substance was found to be 120°C at 977.8 hPa.

Autoflammability:

Test chemicaldid not catch fire on being exposed to air at room temperature of 27°C pressure of 966 hPa. This indicates that  the test chemical is not auto-flammable.

Flammability:

Test chemicaldoes not indicate any ignition when the flame of bunsen burner having temperature of approximately 950°C is brought in contact with it. Thus it can be concluded that the test chemical is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus it was considered non-flammable for chemical safety assessment.

Explosiveness:

the study does not need to be conducted because there are no chemical groups present in the molecule which are associated with explosive properties

Oxidisng properties:

the study does not need to be conducted because there are no chemical groups present in the molecule which are associated with oxidising properties and hence, the classification procedure does not need to be applied

Stability in organic solvents and identity of relevant degradation products:

Test chemical was found to be stable in organic solvent dichloro methane and no degradation products were formed after 24 hours as evident from the GC-MS chromatogram obtained at 0 hours and that obtained after 24 hours.

pH:

The pH determination of test substance was done as per the test guideline OECD 122. The pH of the test solution was determined with the help of pH meter. The pH of 1% w/v aqueous solution of the test substance mixture of Reaction mass of 4-(2,6,6-trimethylcyclohex-2-ene-1-yl)-but-3-ene-2-one and 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one (EC no 907 -706 -6) was determined to be 5.8 at 28°C.

Dissociation constant:

The experimental pKa value for test chemcial was determine to be 0.0000000000000191 (0.191 x 10-13) at 25 degC.

Viscosity:

The viscosity determination of test substance was done as per the test guideline OECD 114. The method followed was according to Redwood Viscometer No. 1. Kinematic viscosity (experimental) of test substance at 20 °C and 40 °C is 30.381 mm²/sec and 19.14 mm²/s, respectively. Dynamic viscosity (calculated) of test substance at 20 °C and 40 °C is 31.90 mPa.S and 20.097mPa.S, respectively.

Additional information

Appearance:

The appearance of test chemical was observed to be yellowish colored organic liquid compound.

Freezing point:

The freezing point of test chemical was determined by Freezing Temperature Method.  No freezing was observed up to -10.20°C. Hence, the freezing point was inferred to be less than -10.20°C.

Boiling point:

The boiling point determination of test substance was done as per the test guideline OECD 103. The method followed was according to Siwoloboff. The boiling point was determined to be 212 °C at 977.7 hPa.

Density:

The density of test substance was determined following OECD guideline 109 according to pycnometer method. The density of the test substance was determined to be 1.05 gm/cm³at 20°C and 961.0 hPa.

Particle size distribution:

the study does not need to be conducted because the substance is marketed or used in a non solid or granular form

Vapour pressure:

Based on available data from reputed publication, the vapour pressure of test chemical was determined to be 0.933257 Pa (0.007 mmHg) at 20 °C.

Partition coefficient:

In a key study from experimental study report, the Partition coefficient n-octanol/water of test chemical has been determined by the Reverse Phase High performance Liquid Chromatographic Method according to OECD guidelines for testing of chemicals, Method No.117 the Log kow value was determined to be 4.0 at 24°C.

In a supporting study, the Partition coefficient (Pow) of test chemical at 25°C was determined according to the OECD Guideline No. 107,”Shake Flask Method”. In this method the different volumes of a stock solution (n-octanol pre saturated with water) were shaken with different volume of water pre saturated with n-octanol. After centrifugation, both the aqueous phase and octanol phase were analysed by HPLC. The partition coefficient were calculated, from the measured concentration of test chemical in the organic and aqueous phases.The log Pow value was determined to be 3.802± 0.001 at 25°C temperature.

Water solubility:

The water solubility determination of test chemical was done as per the OECD guideline 105 (Water solubility) and OECD 101 by using spectrophotometric analytical method. The solubility of test chemical in water was determined to be 47.62 mg/L at 25°C. On the basis of this value, test chemical was considered to be slightly soluble in water.

Solubility in organic solvent:

The solubility determination of test substance in various organic solvents was done with acetone, acetonitrile, methanol, ethanol, toluene and Dimethylformamide (DMF). The solubility of the test substance in acetone, acetonitrile, methanol, ethanol, toluene and Dimethylformamide (DMF) was determined to be greater than 1000 g/l. Hence, the substance was determined to be highly soluble in all the organic solvents tested.

Surface tension:

Based on the prediction done by ACD labs Software (v12.1.0.50375), the surface tension for test chemical was predicted to be 32.7 ± 3.0 dyne/cm.

Flash point:

The flash point determination of test substance was done. The method is closed cup method using Pensky Martin’s Flash Point Apparatus. The flashpoint of the test substance was found to be 120°C at 977.8 hPa.

Autoflammability:

Test chemicaldid not catch fire on being exposed to air at room temperature of 27°C pressure of 966 hPa. This indicates that  the test chemical is not auto-flammable.

Flammability:

Test chemicaldoes not indicate any ignition when the flame of bunsen burner having temperature of approximately 950°C is brought in contact with it. Thus it can be concluded that the test chemical is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus it was considered non-flammable for chemical safety assessment.

Explosiveness:

the study does not need to be conducted because there are no chemical groups present in the molecule which are associated with explosive properties

Oxidisng properties:

the study does not need to be conducted because there are no chemical groups present in the molecule which are associated with oxidising properties and hence, the classification procedure does not need to be applied

Stability in organic solvents and identity of relevant degradation products:

Test chemical was found to be stable in organic solvent dichloro methane and no degradation products were formed after 24 hours as evident from the GC-MS chromatogram obtained at 0 hours and that obtained after 24 hours.

pH:

The pH determination of test substance was done as per the test guideline OECD 122. The pH of the test solution was determined with the help of pH meter. The pH of 1% w/v aqueous solution of the test substance mixture of Reaction mass of 4-(2,6,6-trimethylcyclohex-2-ene-1-yl)-but-3-ene-2-one and 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one (EC no 907 -706 -6) was determined to be 5.8 at 28°C.

Dissociation constant:

The experimental pKa value for test chemcial was determine to be 0.0000000000000191 (0.191 x 10-13) at 25 degC.

Viscosity:

The viscosity determination of test substance was done as per the test guideline OECD 114. The method followed was according to Redwood Viscometer No. 1. Kinematic viscosity (experimental) of test substance at 20 °C and 40 °C is 30.381 mm²/sec and 19.14 mm²/s, respectively. Dynamic viscosity (calculated) of test substance at 20 °C and 40 °C is 31.90 mPa.S and 20.097mPa.S, respectively.