Undec-10-enal

Endpoint summary

Description of key information

Appearance:

On the basis of experimental results test chemical was observed to be a Clear and Colourless organic liquid.

Melting point:

The Freezing point of test chemical was determined with crushed ice-salt cooling bath and the freezing point was inferred to be< -16.6 °Cat 971.4 hPa.

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 determine to be 179°C at 966.3 hPa.

Density:

The density of test substancewas determined following OECD guideline OECD 109 according to pycnometer method. The density of the test substance was determine to be0.8429 gm/cm³at 20 °C and 916.2 hPa.

Particle size distribution:

Granulometry (particle size distribution) is a property that is relevant only to solids. Since test chemical is a liquid substance this testing was not scientifically possible and hence this end point was considered to be waived.

Vapour pressure:

The estimated vapour pressure of the test substance at 25 deg C was 8.70 Pa.

Partition coefficient:

The partition coefficient of test substance  was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined  to be 4.672 ± 0.008 at 25°C.

Water solubility:

The water solubility determination of test substance was done as per the spectrophotometric method. The solubility oftest chemical in water was determine to be 21.5202 mg/l at 25⁰C.

Therefore test chemical concluded to be slightly soluble in water.

Solubility in organic solvents / fat solubility:

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 DMF was observed to be >1000g/L at the test temperature of 32.2⁰C.

Surface tension:

Surface tension of test chemical was estimated to be 28.436000824 mN/m at 25 deg C.

Flash point:

The flash point determination of test substanceAldehyde C-11 undecyclnic(CAS No. 112-45-8) was done. The method is closed cup method using Pensky Martin’s Flash Point Apparatus. The flashpoint of the test substance was determine to be greater than 60°C at 964.4 hPa.

Auto flammability:

Test chemical did not catch fire on being exposed to air at room temperature of 28 deg C and atmospheric pressure of 955 hPa. This indicates that test chemical is not auto-flammable.

Flammability:

From the experimental values of flammability, test chemical ignited when the flame of Bunsen burner having temperature of 950 deg C was broughtin contact with it. Thus it can be concluded that test chemical is flammable but only at high temperature of about 950 deg C. However since such high temperatures are not found under normal circumstances of transportation and use, test chemical was considered non-flammable.

Explosiveness:

According to theoretical considerations based on chemical structure, test chemical does not possess explosive properties. The reason for this is there are no chemical groups associated with explosive properties in test chemical. Thus, as per column 2 of Annex VII this endpoint was considered for waiver.

Oxidizing properties:

Test chemical was not observe to have oxidising property

Stability in organic solvents and identity of relevant degradation products:

Test chemical was not observe to have oxidising property

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 ofpH meter. The pH was determine to be 5.07 at 29 °C.

Dissociation constant:

The experimental pKa value for test chemical was determine to be 0.0000000001316 at 28 deg C indicating that the chemical has dissociation properties.

Viscosity:

Kinematic viscosity (experimental) of test chemical at 20 Deg C and 40 Deg C is 15.853 mm2/sec and 15.312 mm2/sec, respectively.

Dynamic viscosity (calculated) of Aldehyde-C-11-Undecyclnic at 20 Deg C and 40 Deg C is 13.362 mPa.S and 12.906 mPa.S, respectively.

Additional information

Appearance:

On the basis of experimental results test chemical was observed to be a Clear and Colourless organic liquid.

From other authoritative database test chemical is a colourless to light yellow liquid with a fatty, rose-like odour on dilution & colorless liquid with a fatty-green, slightly metallic, heavy-flowery odor.

Melting point:

The Freezing point of test chemical was determined with crushed ice-salt cooling bath and the freezing point was inferred to be< -16.6 °Cat 971.4 hPa.

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 determine to be 179°C at 966.3 hPa.

From other reliable sources & authoritative databases boiling point of test chemical is determine to be 235 Deg C, 103 Deg C at 0.4 kPa & in the range between 101 -103 Deg C at pressure 1.33 kPa.

Density:

The density of test substancewas determined following OECD guideline OECD 109 according to pycnometer method. The density of the test substance was determine to be0.8429 gm/cm³at 20 °C and 916.2 hPa.

From other reliable sources & authoritative databses density of test chemical is deteremine in the range between 0.840 to 0.850 g/cm3, 0.8496 g/cm3 at temperature 21 Deg C & 0.81 g/cm3 at temperature 21 Deg C.

Particle size distribution:

Granulometry (particle size distribution) is a property that is relevant only to solids. Since test chemical is a liquid substance this testing was not scientifically possible and hence this end point was considered to be waived.

Vapour pressure:

Modified Grain method was used to estimate the vapour pressure of the test substance using MPBPVP v1.43 of EPI SUITE.

The estimated vapour pressure of the test substance at 25 deg C was 8.70 Pa.

Partition coefficient:

Following studies have been conducted to determine partition coefficient of test chemical .

In first study the partition Coefficient n-octanol/water of test chemicalwas determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for Testing of Chemicals. The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were 2, 3 Dichloroaniline,Benzophenone,1, 4 Dichlorobenzene, Naphthalene, Benzyl benzoate, 1, 2, 4 Trichlorobenzene, N butylbenzene, 2, 6 Diphenylpyridine having Pow value ranging from 2.8 to 4.9. TheLog Powvalue was determined to be4.672 ± 0.008 at 25°C.

Next study was estimated study done by using EPI suite in this The octanol-water partition co-efficient (Log Pow) of test chemical was estimated to be 4.1176 at 25°C.

In another study the octanol-water partition co-efficient (Log Pow) of test chemical is estimated to be 4.12.

By considering all the studies mentioned above it is concluded that Log pow of test chemical is in range of 4.1176- 4.672 dimensionless.This range value indicates that the substance is hydrophobic in nature.

Water solubility:

The water solubility determination of test substance was done as per the spectrophotometric method. The solubility oftest chemical in water was determine to be 21.5202 mg/l at 25⁰C.

Therefore test chemical concluded to be slightly soluble in water.

Solubility in organic solvents / fat solubility:

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 DMF was observed to be >1000g/L at the test temperature of 32.2⁰C.

Surface tension:

Surface tension of test chemical was estimated to be 28.436000824 mN/m at 25 deg C.

Flash point:

The flash point determination of test substanceAldehyde C-11 undecyclnic(CAS No. 112-45-8) was done. The method is closed cup method using Pensky Martin’s Flash Point Apparatus. The flashpoint of the test substance was determine to be greater than 60°C at 964.4 hPa.

From other reliable sources & authoritative databses flash point of the test compound is determine to be 100°C & 92 Deg C.

Auto flammability:

Test chemical did not catch fire on being exposed to air at room temperature of 28 deg C and atmospheric pressure of 955 hPa. This indicates that test chemical is not auto-flammable.

Flammability:

From the experimental values of flammability, test chemical ignited when the flame of Bunsen burner having temperature of 950 deg C was broughtin contact with it. Thus it can be concluded that test chemical is flammable but only at high temperature of about 950 deg C. However since such high temperatures are not found under normal circumstances of transportation and use, test chemical was considered non-flammable.

Explosiveness:

According to theoretical considerations based on chemical structure, test chemical does not possess explosive properties. The reason for this is there are no chemical groups associated with explosive properties in test chemical. Thus, as per column 2 of Annex VII this endpoint was considered for waiver.

Oxidizing properties:

Test chemical was not observe to have oxidising property

Stability in organic solvents and identity of relevant degradation products:

Test chemical was not observe to have oxidising property

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 ofpH meter. The pH was determine to be 5.07 at 29 °C.

Dissociation constant:

The experimental pKa value for test chemical was determine to be 0.0000000001316 at 28 deg C indicating that the chemical has dissociation properties.

Viscosity:

The viscosity determination of test substance was done as per the test guideline OECD 114 using Redwood Viscometer No. 1.Kinematic viscosity (experimental) of test substance at 20⁰C and 40⁰C is15.853 mm²/secand15.312 mm²/sec,respectively. Dynamic viscosity (calculated) of test substance at 20⁰C and 40⁰C is13.362 mPa.Sand12.906 mPa.S, respectively.