Phenol, styrenated

Endpoint summary

Description of key information

 Appearance/physical state/color

On the basis of physical observation and using the sense of smell, Phenol, styrenated was determine to be a colorless organic liquid with characteristic odor at 37 Deg C and 760 hPa.

 

Melting point/freezing point

Freezing point of the substance phenol styrenated was determined to be -15 degree C

 

Boiling point

The boiling point of styrenated phenol (CAS No. 61788-44-1) is >240°C at 965.7 hPa.. No decomposition of Phenol, styrenated was observed at the boiling point.

From other reliable sources, boiling point of styrenated phenol was observed to be 300 degree C.

 

Density

The density of test substance styrenated phenol (CAS no. 61788-44-1) was determined following OECD guideline OECD 109 according to pycnometer method. The density of the test substance was determine to be 1.078 gm/cm3 at 20 °C and 971.1 hPa.

From other experimental report and reliable sources the density of styrenated phenol was observed to be 1.067 g/cm3 at 37°C and 1.08 g/cm3 at 20°C respectively.

 

Particle size distribution (Granulometry)

Granulometry (particle size distribution) is a property that is relevant only to solids. Since Phenol, styrenated is a liquid substance this testing was scientifically not possible and hence this end point was considered for waiver.

 

Vapour pressure

The vapour pressure of phenol styrenated was observed to be very negligible ie less than 0.1Pa @20degree C.

 

Partition coefficient

The n-­octanol/water partition coefficient (log Kow) of 4-­monostyryl phenol (4-­MSP) and 2-monostyryl phenol (2-­MSP) was determined by means of the HPLC method in accordance with OECD Guidance 117 and EU method A.24.This method was found appropriate and adequate notwithstanding the fact that 4-­MSP was found to be to a certain extent surface active.

The used test material consisted of a mixture containing 30.7% 2-­MSP and 67.5% 4-­MSP. The HPLC analysis used a C18 column with diode array detection. Under the selected HPLC conditions, the test material provided two non-­overlapping signals, which allowed for the determination of an individual Log Kow value for both isomers. 4 ­MSP was found to have a log Kow of 2.99, and the Log Kow of 2-­MSP was found to be 3.13.

 

Water solubility

The water solubility determination of test substance Styrenated phenol (CAS No. 61788-44-1) was done as per the spectrophotometric method. The solubility of Styrenated phenol in water was determine to be 1.95 mg/l at 220C.

 

Solubility in organic solvents / fat solubility

The solubility determination of test substance styrenated phenol (CAS No. 61788-44-1) in various organic solvents was done with acetone, acetonitrile, methanol, ethanol, toluene and Dimethylformamide (DMF). Thus, the solubility value of the test substance in acetonitrile, methanol, toluene and DMF was determine to be greater than 1000 g/l whereas the solubility value in acetone and ethanol was determine to be in the range of 200 – 1000g/l and 100-200 g/l, respectively at 32 °C.

 

Surface tension

The surface tension of 4-­monostyryl phenol (4-MSP) was determined by means of a tensiometer using the OECD-­harmonized ring method in accordance with OECD Guidance 115 and EU method A.5. The surface tension of a 90% saturated aqueous solution of the test chemical was determined to be 48.45 mN/m (SD +/-­ 0.05 mN/m) at 20°C. As the surface tension value is below the threshold of 60 mN/m under the conditions of this test method, the test chemical should be regarded as having some surface-­active potential.

 

Flash point

The flash point of styrenated phenol (CAS No. 61788-44-1) is 129°C at 965.7 hPa..

 

Auto flammability

Phenol, styrenated did not catch fire on being exposed to air at room temperature of 37 degC and atmospheric pressure of 760 hPa. This indicates that Phenol, styrenated is not auto-flammable.

 

Flammability

From the experimental values of flammability, Phenol, styrenated ignited when the flame of bunsen burner having temperature of 950 degC was brought in contact with it. Thus it can be concluded that Phenol, styrenated is flammable only at high temperature of about 950 degC. However since such high temperatures are not determine under normal circumstances of transportation and use, Phenol, styrenated was considered non-flammable for chemical safety assessment.

 

Explosiveness

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

 

Oxidising properties

Phenol, styrenated was determine to be non-oxidising.

Stability in organic solvents and identity of relevant degradation products

Phenol, styrenated was determine to be unstable in organic solvent dichloro methane and degradation product O - (Methyl Benzyl) Phenol was 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 styrenated phenol (CAS No. 61788-44-1) was done as per the test guideline OECD 122. The method followed was according topH meter. The pH was determine to be 6.85 at 300C.

 

Dissociation constant

The experimental pKa value for Phenol, styrenated was determine to be 0.000000369 at 37 degC indicating that it has dissociation properties. This value when converted at 20 deg C is equivalent to 0.000000199.

 

Viscosity

The viscosity determination of test substance styrenated phenol (CAS No. 61788-44-1) was done as per the test guideline OECD 114 using Redwood Viscometer No. 1.Kinematic viscosity (experimental) of test substance at 500C and 700C is481.403 mm2/sec and 163.26mm2/s respectively. Dynamic viscosity (calculated) of test substance at 500C and 700C is 515.1mPa.S and 174.6mPa.S, respectively.

From other experimental report, the dynamic viscosity of Phenol, styrenated was determine to be 987.36 mPa s at 28 degC.

Additional information

 Appearance/physical state/color

On the basis of physical observation and using the sense of smell, Phenol, styrenated was determine to be a colorless organic liquid with characteristic odor at 37 deg C and 760 hPa.

 

Melting point/freezing point

Freezing point of the substance phenol styrenated was determined to be -15 degree C

 

Boiling point

The boiling point of styrenated phenol (CAS No. 61788-44-1) is >240°C at 965.7 hPa.. No decomposition of Phenol, styrenated was observed at the boiling point.

From other reliable sources, boiling point of styrenated phenol was observed to be 300 degree C.

 

Density

The density of test substance styrenated phenol (CAS no. 61788-44-1) was determined following OECD guideline OECD 109 according to pycnometer method. The density of the test substance was determine to be 1.078 gm/cm3 at 20 °C and 971.1 hPa.

From other experimental report and reliable sources the density of styrenated phenol was observed to be 1.067 g/cm3 at 37°C and 1.08 g/cm3 at 20°C respectively.

 

Particle size distribution (Granulometry)

Granulometry (particle size distribution) is a property that is relevant only to solids. Since Phenol, styrenated is a liquid substance this testing was scientifically not possible and hence this end point was considered for waiver.

 

Vapour pressure

The vapour pressure of phenol styrenated was observed to be very negligible ie less than 0.1Pa @20degree C.

 

Partition coefficient

Two mono-­styrenated phenol isomers are present in the registered substance: 2-­monostyryl phenol (2 ­MSP) and 4-­monostyryl phenol (4 ­MSP). For the purpose of the PBT and exposure assessments, it is critical to obtain individual octanol-­water partition coefficients for these isomers. For this purpose, the HPLC method (OECD 117) is the most appropriate choice. The different stereo-­isomers are separated during the chromatography, which will allow for the determination of individual log Kow values for both constituents.

However, according to OECD guideline 117, the HPLC method is not applicable to surface active agents, while the surface tension test performed on 4-­MSP indicated that 4-­MSP has some surface active potential. It has nevertheless to be taken into account that the surface tension value of 4 ­MSP – even though being below the 60 mN/m threshold – still is quite high as compared to that of “true surfactants”. The surface activity of 2-­MSP is expected to be even less. It is therefore deemed unlikely that 4-­MSP and 2-­MSP will behave as true surface active substances.

Hence it is anticipated that the advantage of obtaining individual log Kow values outweighs the risk of technical problems in the HPLC test due to surface activity of the substances. This is further substantiated by the fact that thymol – one of the reference substances used in the HPLC method – has a number of structural characteristics in common with MSP: one hydroxyl group as the only hydrophilic group, and a carbon-­substituted benzene ring as the hydrophobic moiety.

The applicability of the HPLC method for the determination of the log Kow value for 2-MSP and 4 ­MSP is confirmed post factum as the chromatogram of the test item run shows sharp peaks that are adequately separated.

 

Water solubility

The water solubility determination of test substance Styrenated phenol(CAS No. 61788-44-1) was done as per the spectrophotometric method. The solubility of Styrenated phenolin water was determine to be 1.95 mg/l at 220C.

 

Solubility in organic solvents / fat solubility

The solubility determination of test substance styrenated phenol (CAS No. 61788-44-1) in various organic solvents was done with acetone, acetonitrile, methanol, ethanol, toluene and Dimethylformamide (DMF). Thus, the solubility value of the test substance in acetonitrile, methanol, toluene and DMF was determine to be greater than 1000 g/l whereas the solubility value in acetone and ethanol was determine to be in the range of 200 – 1000g/l and 100-200 g/l, respectively at 32 °C.

 

Surface tension

The surface tension was tested only on the 4-­MSP isomer. This isomer represents the “worst-case” scenario with regard to the surface activity, as in this chemical structure, the steric split between the hydrophopic part (the styryl group) and the hydrophilic moiety (the hydroxyl group) is at maximum. The measured surface tension value for 4 -MSP is 48.45 mN/m, which indicates that the substance has some surface active potential. It is however to be noted that the chemical structure of 4­MSP is not characteristic of a ‘true surfactant’. This is reflected in the obtained value for surface tension, which is still rather high when compared to that of ‘true surfactants’, which typically yield surface tension values around 26-­28 mN/m. As the steric split in 2-MSP is less explicit, it is reasonable to assume that 2­MSP has even less potential for surface active behavior, and thus would yield a higher surface tension value.

 

Flash point

The flash point of styrenated phenol (CAS No. 61788-44-1) is 129°C at 965.7 hPa.

 

Auto flammability

Phenol, styrenated did not catch fire on being exposed to air at room temperature of 37 deg C and atmospheric pressure of 760 hPa. This indicates that Phenol, styrenated is not auto-flammable.

 

Flammability

From the experimental values of flammability, Phenol, styrenated ignited when the flame of bunsen burner having temperature of 950 degC was brought in contact with it. Thus it can be concluded that Phenol, styrenated is flammable only at high temperature of about 950 degC. However since such high temperatures are not determine under normal circumstances of transportation and use, Phenol, styrenated was considered non-flammable for chemical safety assessment.

 

Explosiveness

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

 

Oxidising properties

Phenol, styrenated was determine to be non-oxidising.

 

Stability in organic solvents and identity of relevant degradation products

Phenol, styrenated was determine to be unstable in organic solvent dichloro methane and degradation product O - (Methyl Benzyl) Phenol was 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 styrenated phenol (CAS No. 61788-44-1) was done as per the test guideline OECD 122. The method followed was according to pH meter. The pH was determine to be 6.85 at 300C.

 

Dissociation constant

The experimental pKa value for Phenol, styrenated was determine to be 0.000000369 at 37 degC indicating that it has dissociation properties. This value when converted at 20 deg C is equivalent to 0.000000199.

 

Viscosity

The viscosity determination of test substance styrenated phenol (CAS No. 61788-44-1) was done as per the test guideline OECD 114 using Redwood Viscometer No. 1.Kinematic viscosity (experimental) of test substance at 500C and 700C is481.403 mm2/sec and 163.26mm2/s respectively. Dynamic viscosity (calculated) of test substance at 500C and 700C is 515.1mPa.S and 174.6mPa.S, respectively.

 

From other experimental report, the dynamic viscosity of Phenol, styrenated was determine to be 987.36 mPa s at 28 degC.