1-phenylethanol

Endpoint summary

Description of key information

Appearance:

On the basis of physical observation and using the sense of smell, the appearance of 1-phenylethanol (CAS No.98-85-1) was observed to be a clear colourless liquid organic compound.

Melting point:

The Freezing point determination of 1-phenylethanol (CAS No.98- 85-1) was done using crushed ice and salt.. No freezing was observed up to -11.4°C. Hence, the freezing point was inferred to be less than -11.4°C at 965.3 hPa.

Boiling Point:

The boiling point determination of 1-phenylethanol (CAS No. 98-85-1) 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 202.6°C at 966.2 hPa.

Density:

The density of test item 1-phenylethanol (CAS No. 98-85-1) was determined following OECD Guideline 109 and according to the Indian standard method for determination of density of liquids [IS 4730:1994 (Reaffirmed 2010)]. using glass pyknometer. The mean density of test item was determine to be 1.0055 g/cm³ at 20°C and 967.9 hPa..

Particle size distribution:

In accordance with Column 2 of Annex VII , this end point was considered for waiver since the chemical 1-phenylethanol is a liquid and shall be used in liquid form i.e non-solid form and hence the study is scientifically unjustified.

Vapour pressure:

Vapour pressure of 1-phenylethanol is determined to be 13.332237 Pa (0.1 mmHg) at temperature 20°C .

Partition coefficient:

Based on the available data from study report,the partition Coefficient n-octanol/water of chemical 1-phenylethan-1-ol (CAS No. 98-85-1) was determined by the Reverse Phase High Performance Liquid Chromatography method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately pipetting 4 microlitre of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 404.8 mg/l (calculated according to its density).The pH of test substance was 6.2.The reference substances were chosen according to Functional similarity with the test substance and calibration graph was prepared. The reference substances were Benzene, Biphenyl, Cinnamyl alcohol, 4-Methylbenzyl alcohol, Benzyl alcohol, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene, Allyl phenyl ether having Pow value ranging from 1.1 to 4.6. The Log Pow value of the test chemical 1-phenylethan-1-ol was determined to be 1.636 ± 0.003 at 25°C. On the basis of this value, the test substance 1-phenylethan-1-ol can be considered to be hydrophilic in nature.

Water solubility:

The water solubility for the test item 1-phenylethanol was determine to be 3717.5 mg/L at 25°C.

From this solubility value it is concluded that chemical 1-phenylethanol is soluble in water.

Solubility in organic solvents / fat solubility:

The solubility range of the substance 1-phenylethanolinacetone, acetonitrile, ethanol, methanol, toluene and DMF was determine to be greater than 1000g/l at 32 Deg C.Hence, the substance is determine to be very soluble in organic solvent.

Surface tension:

Based on the prediction done by ACD labs Software (v12.1.0.50375), the surface tension for chemical 1-phenylethanol (CAS No. 98-85-1) was predicted to be 38.0 mN/m.

Flash point:

The flash point determination of 1-phenylethanol (CAS No. 98-85-1) 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 86.6°C at 966.2hPa.

Auto flammability:

1-phenylethanol did not catch fire on being exposed to air at room temperature of 28 deg C and atmospheric pressure of 975 hPa. This indicates that 1-phenylethanol is not auto-flammable.

Flammability:

From the experimental values of flammability, 1-phenylethanol ignited when the temperature was 950 degC. Thus it can be concluded that 1-phenylethanol is flammable only at high temperature of about 950 degC. However since such high temperatures are not found under normal circumstances of transportation and use, 1-phenylethanol was considered non-flammable.

Explosiveness:

In accordance with Column 2 of REACH Annex VII, this end point was considered for waiver based on the structural assessment of the substance.  Examination of the structure of 1-phenylethanol indicates that there are no groups associated with explosive properties. Hence, this end point is considered for waiver.

Oxidizing properties:

1-phenylethanol was determine to have no oxidising property since 57.9mg/100g of KMnO4 was required for getting the end point of the redox titration for 100 g of 1-phenylethanol.

Stability in organic solvents and identity of relevant degradation products:

Using the principle of changes in Mass Spectra after dissolving in solvent Dichloromethane, the 1-phenylethanol is considered to be stable in organic substance since no changes were determine in the mass spectrataken at 0 hours and that taken after 24 hours.

pH:

The pH determination of test item 1-phenylethanol (CAS No 98-85-1) was done following OECD guideline 122. pH of 1% w/v emulsion was measured with the help of pH meter and it was observed to be 4.44 at 24.36 °C.

Dissociation constant:

The experimental pKa value for 1-phenylethanol was determine to be 0.0000000000001179 at 28 deg C. indicating that the substance has got dissociation properties.

Viscosity:

Kinematic viscosity (experimental) of 1-phenylethanol (CAS No. 98-85-1) at 20°C and 40°C was found to be 31.8630 mm²/sec and 15.2064 mm²/s, respectively. Dynamic viscosity (calculated) of 1-phenylethanol (CAS No. 98-85-1) at 20°C and 40°C was determine to be 33.6154 mPa.S and 15.2900 mPa.S, respectively.

 

Additional information

Appearance:

On the basis of physical observation and using the sense of smell, the appearance of 1-phenylethanol (CAS No.98-85-1) was observed to be a clear colourless liquid organic compound.

From other reliable sources & authoritative databases substance 1 -phenylethanol is determine to be a colorless organic liquid with hyacinth odor.

Melting point:

The Freezing point determination of 1-phenylethanol (CAS No.98- 85-1) was done using crushed ice and salt.. No freezing was observed up to -11.4°C. Hence, the freezing point was inferred to be less than -11.4°C at 965.3 hPa.

From other reliable sources & authoritative databases freezing point of 1 -phenylethanol is determine to be 20°C, 21.4 Deg C & in the range between 20 to 21 Deg C.

Boiling Point:

The boiling point determination of 1-phenylethanol (CAS No. 98-85-1) 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 202.6°C at 966.2 hPa.

Based on available data from handbook & authoritative databases, the boiling point of 1 -phenylethanol is determined to be 204 deg C & in the range between 203 to 205 Deg C, 205 Deg C, 204 Deg C, 206-207 Deg C at 745 Torr, 206-207 Deg C at 745 Torr, 203 Deg C at 745 Torr, 181.182 Deg C at 722 Torr, 120 Deg C at 27 Torr, 110 Deg C at 18 Torr & 43 Deg C at 0.1 Torr.

Density:

The density of test item 1-phenylethanol (CAS No. 98-85-1) was determined following OECD Guideline 109 and according to the Indian standard method for determination of density of liquids [IS 4730:1994 (Reaffirmed 2010)]. using glass pyknometer. The mean density of test item was determine to be 1.0055 g/cm³ at 20°C and 967.9 hPa.

From reliable sources & authoritative databases substance 1-phenylethanol is determine to have a density value of 1.01g/cm³ at 20 Deg C & 1.01 g/cm3 at temperature 25°C, 1.015 g/cm3 at temperature 15°C, 1.0072 g/cm3 at temperature 28°C & 0.9153 g/cm3 at temperature 20°C..

Particle size distribution:

In accordance with Column 2 of Annex VII , this end point was considered for waiver since the chemical 1-phenylethanol is a liquid and shall be used in liquid form i.e non-solid form and hence the study is scientifically unjustified.

Vapour pressure:

Vapour pressure of 1-phenylethanol is determined to be 13.332237 Pa (0.1 mmHg) at temperature 20°C .

From other reliable sources & authoritative databases vapour pressure of 1-phenylethanol is determined to be 10 Pa at temperature 20°C & 7.7326 Pa (0.058 mmHg) at temperature 25°C.

Partition coefficient:

Based on the available data in a key study from study report,the partition Coefficient n-octanol/water of chemical 1-phenylethan-1-ol (CAS No. 98-85-1) was determined by the Reverse Phase High Performance Liquid Chromatography method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately pipetting 4 microlitre of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 404.8 mg/l (calculated according to its density).The pH of test substance was 6.2.The reference substances were chosen according to Functional similarity with the test substance and calibration graph was prepared. The reference substances were Benzene, Biphenyl, Cinnamyl alcohol, 4-Methylbenzyl alcohol, Benzyl alcohol, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene, Allyl phenyl ether having Pow value ranging from 1.1 to 4.6. The Log Pow value of the test chemical 1-phenylethan-1-ol was determined to be 1.636 ± 0.003 at 25°C.

In a supportingstudy from authoritative and modelling databases,the partition coefficient (log Pow) value of the substance 1-phenylethan-1-ol was determined to be 1.42.

Additional studyfrom handbook, peer reviewed journal, authoritative and modelling databases indicates that the octanol waterpartition coefficient (log Pow) value of the substance 1-phenylethan-1-ol was estimated to be 1.49.

Thus, based on the available information, the logPow valueof the test substance 1-phenylethan-1-ol ranges from 1.42 to 1.636, respectively. On the basis of this value, chemical 1-phenylethan-1-ol can be considered to be hydrophilic in nature.

 

Water solubility:

The water solubility determination of test item 1-phenylethanol (CAS No. 98-85-1) was done as per the OECD guideline 105 by spectrophotometric analytical method as per OECD 101. The solubility of (1-phenylethanol of CAS No: 98-85-1) in water was determine to be 3717.5 mg/L at 25°C.

From this solubility value it is concluded that chemical 1-phenylethanol is soluble in water.

The value of the water solubility of 1-phenylethanol was determine to be 1950 mg/L at 25 deg C & 1000 mg/L at 20 Deg C indicating that it is soluble in water.

Solubility in organic solvents / fat solubility:

The solubility range of the substance 1-phenylethanolinacetone, acetonitrile, ethanol, methanol, toluene and DMF was determine to be greater than 1000g/l at 32 Deg C.Hence, the substance is determine to be very soluble in organic solvent.

Surface tension:

Based on the prediction done by ACD labs Software (v12.1.0.50375), the surface tension for chemical 1-phenylethanol (CAS No. 98-85-1) was predicted to be 38.0 mN/m.

Flash point:

The flash point determination of 1-phenylethanol (CAS No. 98-85-1) 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 86.6°C at 966.2hPa.

According to the handbook , the flash point of the substance 1-phenylethanol is determine to be 85°C & 96 Deg C(205 F).

Auto flammability:

1-phenylethanol did not catch fire on being exposed to air at room temperature of 28 deg C and atmospheric pressure of 975 hPa. This indicates that 1-phenylethanol is not auto-flammable.

Flammability:

From the experimental values of flammability, 1-phenylethanol ignited when the temperature was 950 degC. Thus it can be concluded that 1-phenylethanol is flammable only at high temperature of about 950 degC. However since such high temperatures are not found under normal circumstances of transportation and use, 1-phenylethanol was considered non-flammable.

Explosiveness:

In accordance with Column 2 of REACH Annex VII, this end point was considered for waiver based on the structural assessment of the substance.  Examination of the structure of 1-phenylethanol indicates that there are no groups associated with explosive properties. Hence, this end point is considered for waiver.

Oxidizing properties:

1-phenylethanol was determine to have no oxidising property since 57.9mg/100g of KMnO4 was required for getting the end point of the redox titration for 100 g of 1-phenylethanol.

Stability in organic solvents and identity of relevant degradation products:

Using the principle of changes in Mass Spectra after dissolving in solvent Dichloromethane, the 1-phenylethanol is considered to be stable in organic substance since no changes were determine in the mass spectrataken at 0 hours and that taken after 24 hours.

pH:

The pH determination of test item 1-phenylethanol (CAS No 98-85-1) was done following OECD guideline 122. pH of 1% w/v emulsion was measured with the help of pH meter and it was observed to be 4.44 at 24.36 °C.

Dissociation constant:

The experimental pKa value for 1-phenylethanol was determine to be 0.0000000000001179 at 28 deg C. indicating that the substance has got dissociation properties.

Viscosity:

The viscosity determination of Test item 1-phenylethanol (CAS No. 98-85-1) was done as per the test guideline OECD 114 using Redwood Viscometer No. 1. Kinematic viscosity (experimental) of Test item at 20°C and 40°C is 31.8630 mm²/sec and 15.2064 mm²/s, respectively. Dynamic viscosity (calculated) of Test item at 20°C and 40°C is 33.6154 mPa.S and 15.2900 mPa.S, respectively.