2-tert-butyl-4-methoxyphenol

Endpoint summary

Description of key information

Appearance:

On the basis of physical observation and using the sense of smell, test chemical was observed to be a white solid.

Melting point:

The melting point determination of test substance was done as per the test guideline OECD 102. The method followed was according to Capillary/metal block. The melting point was determine to be in the range of 57-59 °C at 977.0hPa.

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 >240°C at 980.2 hPa.

Density:

The bulk density and tap density was determined for the test substance following the standard method recommended in the International Pharmacopoeia, fourth Edition, 2014.The bulk density was determine to be 0.6896 g/cm³and the tap density was observed to be 0.6896 g/cm³at 28.6 °C.

Particle size distribution:

The particle size distribution of test substance was determined by Granulometric analysis with Rotap sieve shaker. The particle size distribution was determine to be in the range of 150 micron to 106 micron.

Vapour pressure:

The estimated value for the vapor pressure of test chemical was 0.311 Pa at 25°C by means of Modified Grain Method.

Partition coefficient:

The partition Coefficient n-octanol/water of test chmeical was 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 Methoxy phenol, Phenol, Benzene, Toluene, Ethyl benzene, Diphenyl ether, n butyl benzene having Pow value ranging from 1.3 to 4.6 .The Log Pow value was determined to be 3.82 dimensionless at 25°C.

This value indicates that the substance is very hydrophilic in nature.

Water solubility:

The water solubility determination of test substance was done as per the shake flask method. The solubility was determine to be 610 mg/L at 29 0C. Thus the chemical is considered to be moderately soluble.

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 acetonitrile and methanol was determine to be >1000mgL, while solubility in acetone, ethanol and toluene was determine to be 200-1000mg/L, whereas in DMF it was determine to be 100-200mg/L, respectively at 29.4°C.

Surface tension:

In accordance with Column 2 adaptation statement of REACH Annex VII, information requirement 7.6, this study does not need to be conducted if, based on structure, surface activity is not expected and no surface-active properties would be predicted for test chemical. Surface activity is not a desired property of the material.

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 determine to be 116.6°C at 981.0 hPa.

Auto flammability:

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

Flammability:

Test chemical ignites only when the flame of bunsen burner having temperature of 950°C is brought in contact with it. Thus it can be concluded that test chemical is flammable only at high temperature of about 950°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 these is there are no chemical groups associated with explosive properties in test chemical. Thus, as per column 2 of Annex VII this information is not required.

Oxidizing properties:

Test chemical is not determine to be oxidising with the redox titration yielding an end point of 243.1 ml KMno4 per 100g of analyte, Test chemical.However, it is not a strong oxidising agent and was therefore not considered as an oxidant for classification.

Stability in organic solvents and identity of relevant degradation products:

Test chemical was determine 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 was determine to be 4.78 at 25 °C.

Dissociation constant:

The average experimental pKa value for test chemical was determine to be 0.000167333 at 27°C indicating that it has dissociation properties.

Viscosity:

This end point was considered for waiver since viscosity is an internal property of a liquid that offers resistance to flow and test chemical is a solid substance. Therefore this testing was considered scientifically unjustified for test chemical.

Additional information

Appearance:

On the basis of physical observation and using the sense of smell, test chemical was observed to be a white solid.

From other reliable sources & authoritative databases test chemical was observed to be White or slightly yellow, waxy organic solid having a faint characteristic odour, white or slight yellow, waxy organic solid having a faint characteristic odour.

Melting point:

The melting point determination of test substance was done as per the test guideline OECD 102. The method followed was according to Capillary/metal block. The melting point was determine to be in the range of 57-59 °C at 977.0hPa.

From other reliable sources & authoritative databases melting point of test chemical was determine in the range between 48 -60°C & 51 °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 determine to be >240°C at 980.2 hPa.

The other authoritative sources of information though indicate the boiling point to be between 264to 270°Cat 733 mmHg & 268 Deg C.

Density:

The bulk density and tap density was determined for the test substance following the standard method recommended in the International Pharmacopoeia, fourth Edition, 2014.The bulk density was determine to be 0.6896 g/cm³and the tap density was observed to be 0.6896 g/cm³at 28.6 °C.

Particle size distribution:

The particle size distribution of test substance was determined by Granulometric analysis with Rotap sieve shaker. The particle size distribution was determine to be in the range of 150 micron to 106 micron.

Vapour pressure:

The estimated value for the vapor pressure of test chemical was 0.311 Pa at 25°C by means of Modified Grain Method.

From other authoritative databases vapor Pressure of test chemical was estimated to be 0.330 Pa at 25°C.

Partition coefficient:

The partition Coefficient n-octanol/water of test chmeical was 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 Methoxy phenol, Phenol, Benzene, Toluene, Ethyl benzene, Diphenyl ether, n butyl benzene having Pow value ranging from 1.3 to 4.6 .The Log Pow value was determined to be 3.82 dimensionless at 25°C.

This value indicates that the substance is very hydrophilic in nature.

Water solubility:

The water solubility determination of test substance was done as per the shake flask method. The solubility was determine to be 610 mg/L at 29 Deg C. Thus the chemical is considered to be moderately soluble.

From other reliable sources water solubility of test chemical is 213 mg/l at 25°C. This value indicates that the chemical is moderately 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 acetonitrile and methanol was determine to be >1000mgL, while solubility in acetone, ethanol and toluene was determine to be 200-1000mg/L, whereas in DMF it was determine to be 100-200mg/L, respectively at 29.4°C.

Surface tension:

In accordance with Column 2 adaptation statement of REACH Annex VII, information requirement 7.6, this study does not need to be conducted if, based on structure, surface activity is not expected and no surface-active properties would be predicted for test chemical. Surface activity is not a desired property of the material.

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 determine to be 116.6°C at 981.0 hPa.

From other reliable sources & authoritative dataabses flash point of test chemical is determine to be 156°C & 113°C by closed cup method.

Auto flammability:

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

Flammability:

Test chemical ignites only when the flame of bunsen burner having temperature of 950°C is brought in contact with it. Thus it can be concluded that test chemical is flammable only at high temperature of about 950°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 these is there are no chemical groups associated with explosive properties in test chemical. Thus, as per column 2 of Annex VII this information is not required.

Oxidizing properties:

Test chemical is not determine to be oxidising with the redox titration yielding an end point of 243.1 ml KMno4 per 100g of analyte, Test chemical.However, it is not a strong oxidising agent and was therefore not considered as an oxidant for classification.

Stability in organic solvents and identity of relevant degradation products:

Test chemical was determine 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 was determine to be 4.78 at 25 °C.

Dissociation constant:

The average experimental pKa value for test chemical was determine to be 0.000167333 at 27°C indicating that it has dissociation properties.

Viscosity:

This end point was considered for waiver since viscosity is an internal property of a liquid that offers resistance to flow and test chemical is a solid substance. Therefore this testing was considered scientifically unjustified for test chemical.