4-(2,6,6-trimethylcyclohex-2-ene-1-yl)-but-3-ene-2-one

Endpoint summary

Description of key information

Appearance:

According to the experimental study ,On the basis of physical observation,the test chemical was observed to be pale yellow liquid in appearance.

Melting point:

The Freezing point determination of test item was done using crushed ice and salt bath. No freezing was observed up to -15.6°C.Hence, the freezing point was inferred to be less than -15.6°C at 965.7 hPa.

Boiling point:

The boiling point determination of test material was done following OECD Guideline 103 and according to the method of Siwoloboff. The test was conducted in replicates and mean boiling point was determine to be 207.7°C at  968.8hPa.

Density:

The density of Test item was determined following /OECD guideline 109 and according to the Indian standard method for determination of density of liquids [IS 4730:1994 (Reaffirmed 2010)]. The pour density and tapped density of the test item was determine to be 0.9219 g/cm³ at 20°C and 966.8 hPa.

Particle size:

In accordance with REACH Chapter R.7A Endpoint Specific Guidance, specifically R.7.1.14.1 Information requirements on granulometry, the granulometry study does not need to be conducted as the test substance, is marketed or used in a non solid or granular form.The test substance, is a viscous liquid at room temperature and as such this study is not technically feasible.Hence this endpoint was considered for waiver.

Vapour pressure:

Data from various publications and modeling databases indicate that estimated vapor pressure for test material was 3.61 Pa = 0.0271 mm Hg at 25 deg C.

Partition coefficient:

The partition Coefficient n-octanol/water of test chemical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately pipetting 4 microliter of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 354.4 mg/l. The pH of test substance was 7.2. The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were Butanone, Acetophenone, Benzophenone, 4 -Methoxyphenol, Phenol, Benzene, Biphenyl, Methyl benzoate, Benzyl Benzoate, 1,4-Dichlorobenzene, 1,2,4- Trichlorobenzene, Chlorobenzene, Bromobenzene, 2,3-Dichloroaniline, 4-Acetylpyridine, Acetanilide, 2-Nitrophenol, Nitrobenzene, 2,6-Dichlorobenzonitrile, Diphenylamine, Cinnamyl alcohol, 4-Methylbenzyl alcohol, Benzyl alcohol, Phenoxyacetic acid, Cinnamic Acid, Dodecanoic acid, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene, Diphenyl ether, Allyl phenyl ether, DDT having Pow value ranging from 0.3 to 6.5. The Log Pow value of the test chemical was determined to be 3.896± 0.002 dimensionless at 25°C. On the basis of this value, test chemical can be considered to be hydrophobic in nature.

Water solubility:

The water solubility determination of test item was done as per the OECD guideline 105 by spectrophotometric analytical method as per OECD 101. The solubility of test material in water was determine to be 58.71 mg/L at 25°C. Thus test material is considered to be slightly soluble in water.

Solubility in organic solvents:

The experimental value of solubility of test material in ethanol at 23°C was determine to be 2200 mg/L.

Surface tension:

The surface tension for test material was determined to be 22.33 mN/m at >124 degree C temperature.

Flash point:

The flash point determination of test material was done following closed cup method using Pensky-Martens flash point apparatus. The test was conducted in replicates and mean flash point was determine to be 87.3 °C at 973.0 hPa.

Auto flammability:

Test material did not catch fire on being exposed to air at room temperature of 23 degC and atmospheric pressure of 995 hPa. This indicates that test material is not auto-flammable.

Flammability:

From the experimental value of flammability, test material ignited when the flame of bunsen burner having temperature of 950 degC was brought in contact with it. Thus it can be concluded that test material is flammable 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 material was considered non-flammable.

Explosiveness:

This end point was considered for waiver since in accordance with column 2 of Annex VII of the REACH regulation, there are no chemical groups associated with explosive properties present in the molecule. Thus, test material is unlikely to exhibit explosive property.

Oxidising properties:

Test material was determine to have mild oxidising property since 207.50 ml of KMnO4 was required for getting the end point of the redox titration for 100 g of test material.

Stability in organic solvents and identity of relevant degradation products:

The study does not need to be conducted because the stability of the substance is not considered to be critical.

pH:

The pH determination of test item was done following OECD guideline 122. The Mean pH of 1% w/vemulsionwas measured with the help of pH meter and it was observed to be 4.55 at 29°C.

Dissociation constant:

The study does not need to be conducted because the substance has no ionic structure.

Viscosity:

Kinematic viscosity (experimental) for test material at 20⁰C and 40⁰C is 41.15 mm²/sec and 28.40 mm²/s ,respectively. Dynamic viscosity (calculated) for test material at 20⁰C and 40⁰C is 36.45 mPa.S and 25.16 mPa.S, respectively.

Additional information

Appearance:

According to the experimental study ,On the basis of physical observation,the test chemical was observed to be pale yellow liquid in appearance.

In accordance with data from peer reviewed journal available data suggetsts that the chemical is almost colorless or pale straw colored to pale yellowish, oily liquid with warm-woody, balsamicfloral odor of deep sweetness and moderate tenacity.

Based on available data in another peer reviewed journal ,the test chemical was observed to be cololess oily liquid with woody violet odour. Available data in authoritative databse suggests that test chemical is Colorless to pale-yellow liquid with warm, woody, berry characteristic violet-like odor.In another authoritative database available data suggests that the test chemical was Colorless to slightly yellow liquid with Sweetfloral odor, reminiscent of violets.

Melting point:

The Freezing point determination of test item was done using crushed ice and salt bath. No freezing was observed up to -15.6°C.Hence, the freezing point was inferred to be less than -15.6°C at 965.7 hPa.

Boiling point:

The boiling point determination of test material was done following OECD Guideline 103 and according to the method of Siwoloboff. The test was conducted in replicates and mean boiling point was determine to be 207.7°C at  968.8hPa.

Density:

The density of Test item was determined following /OECD guideline 109 and according to the Indian standard method for determination of density of liquids [IS 4730:1994 (Reaffirmed 2010)]. The pour density and tapped density of the test item was determine to be 0.9219 g/cm³ at 20°C and 966.8 hPa Other supporting data from authoritative handbook and database also suggests that the density of chemical alpha-Ionone was determined to be 0.930 g/cm3 at 20 degree C, 0.9319 at 20 degree C.

Particle size:

In accordance with REACH Chapter R.7A Endpoint Specific Guidance, specifically R.7.1.14.1 Information requirements on granulometry, the granulometry study does not need to be conducted as the test substance, is marketed or used in a non solid or granular form.The test substance, is a viscous liquid at room temperature and as such this study is not technically feasible.Hence this endpoint was considered for waiver.

Vapour pressure:

Data from various publications and modeling databases indicate that estimated vapor pressure for alpha ionone was 3.61 Pa = 0.0271 mm Hg at 25deg C.

Data from various publications indicate that estimated vapor pressure for alpha ionone was 0.133 Pa at 20 °C & 2.30 Pa at 25 deg C.

Partition coefficient:

Based on the available data in a key study from study report,the partition Coefficient n-octanol/water of test chemical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately pipetting 4 microliter of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 354.4 mg/l. The pH of test substance was 7.2. The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were Butanone, Acetophenone, Benzophenone, 4 -Methoxyphenol, Phenol, Benzene, Biphenyl, Methyl benzoate, Benzyl Benzoate, 1,4-Dichlorobenzene, 1,2,4- Trichlorobenzene, Chlorobenzene, Bromobenzene, 2,3-Dichloroaniline, 4-Acetylpyridine, Acetanilide, 2-Nitrophenol, Nitrobenzene, 2,6-Dichlorobenzonitrile, Diphenylamine, Cinnamyl alcohol, 4-Methylbenzyl alcohol, Benzyl alcohol, Phenoxyacetic acid, Cinnamic Acid, Dodecanoic acid, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene, Diphenyl ether, Allyl phenyl ether, DDT having Pow value ranging from 0.3 to 6.5. The Log Pow value of the test chemical 4-(2,6,6-trimethylcyclohex-2-ene-1-yl)-but-3-ene-2-one was determined to be 3.896± 0.002 dimensionless at 25°C.

In a supporting study frompeer reviewed journal, the partition coefficient (log Pow) value of the chemical was determined by using the reversed-phase high-performance liquid chromatography method. Standard compounds and test chemical were purchased from Aldrich (Castle Hill, Australia) were of 95% purity or greater as determined by gas chromatography. HPLC analysis of samples and standards was carried out using a Hewlett-Packard 1090 HPLC system fitted with an Altech Altima C18 column (150 mm X 4.6 mm I. D., pored size: 5µm), diode array detector and auto-injector. Detection of compounds using the diode array was done at 215 nm with 500 nm as the reference wavelength. Where compounds were unable to be detected using diode array an Erma ERC-7510 refractive index (RI) detector was fitted. Instrument conditions for all analyses was as follows: oven temperature: 37°C, flow-rate: 1 ml/min, injection volume: 10µl. Each analysis was performed isocratically using a range of methanol-water mixtures between 75 and 30% methanol with the water portion buffered to pH 7.2 using 0.02 M 4-morpholinepropanesulphonic acid (MOPS). All compounds were analysed at a minimum of four different methanol-water ratios, however the lower limit of methanol able to be used was governed by the polarity of the compounds tested. Three injections were made for test chemical and five injections for the standards at each methanol-water ratio. Retention times for all the compounds were recorded at each methanol-water ratio along with the hold time of the column as estimated by the retention times of methanol used to dissolve each sample. The capacity factor (k’) for test chemical and standards were calculated at each methanol-water ratio from retention times. The partition coefficient (log Pow) value of the substance was determined to be 3.85 with a standard error of 0.08 at a temperature of 37°C and pH 7.2, respectively.

Additional studyfrompeer reviewed journal and authoritative databases indicates that the octanol water partition coefficient (log Pow) value of the test chemical was determined to be 3.85.

Water solubility:

The water solubility determination of test item was done as per the OECD guideline 105 by spectrophotometric analytical method as per OECD 101. The solubility of test material in water was determine to be 58.71 mg/L at 25°C. Thus test material is considered to be slightly soluble in water.

Solubility in organic solvents:

The experimental value of solubility of test material in ethanol at 23°C was determine to be 2200 mg/L.In another experimental value of solubility of test material in Petroleum ether at 23°C was determine to be 1200 mg/L indicating that this substance is soluble in petroleum ether.Data from various handbooks suggests that test material was soluble in fixed oils, propylene glycol, alcohol and insoluble in glycerin.

Surface tension:

The surface tension for test material was determined to be 22.33 mN/m at >124 degree C temperature.

Flash point:

The flash point determination of test material was done following closed cup method using Pensky-Martens flash point apparatus. The test was conducted in replicates and mean flash point was determine to be 87.3 °C at 973.0 hPa.

From other reliable sources& authoritative databases flash point of test material using closedcup method was determined to be 118 degree C & 104 degree C.

Auto flammability:

Test material did not catch fire on being exposed to air at room temperature of 23 degC and atmospheric pressure of 995 hPa. This indicates that test material is not auto-flammable.

Flammability:

From the experimental value of flammability, test material ignited when the flame of bunsen burner having temperature of 950 degC was brought in contact with it. Thus it can be concluded that test material is flammable 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 material was considered non-flammable.

Explosiveness:

This end point was considered for waiver since in accordance with column 2 of Annex VII of the REACH regulation, there are no chemical groups associated with explosive properties present in the molecule. Thus, test material is unlikely to exhibit explosive property.

Oxidising properties:

Test material was determine to have mild oxidising property since 207.50 ml of KMnO4 was required for getting the end point of the redox titration for 100 g of test material.

Stability in organic solvents and identity of relevant degradation products:

The study does not need to be conducted because the stability of the substance is not considered to be critical.

pH:

The pH determination of test item was done following OECD guideline 122. The Mean pH of 1% w/vemulsionwas measured with the help of pH meter and it was observed to be 4.55 at 29°C.

Dissociation constant:

The study does not need to be conducted because the substance has no ionic structure.

Viscosity:

Kinematic viscosity (experimental) for test material at 20⁰C and 40⁰C is 41.15 mm²/sec and 28.40 mm²/s ,respectively. Dynamic viscosity (calculated) for test material at 20⁰C and 40⁰C is 36.45 mPa.S and 25.16 mPa.S, respectively.