Registration Dossier
Registration Dossier
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EC number: 209-667-4 | CAS number: 589-98-0
Endpoint summary
Administrative data
Description of key information
Appearance / physical state / colour:
The appearance of 3-Octanol is observed to be a colorless liquid organic compound with mushroomy-earthy odor or nutty or aromatic odor.
Melting point/ Freezing point:
The freezing point of 3-Octanol is determined to be -45 °C.
Boiling point:
The boling point of 3-Octanol is determined to be 171 °C.
Density:
The density of 3-Octanol is determined to be 0.82 g/cm3 at 20 °C.
Particle size distribution (Granulometry):
In accordance with column 2 of Annex VII of the REAcH regulation this end point was considered for waiver since the chemical 3-Octanol is a liquid and is expected to be marketed or used in a non solid or granular form.
Vapour pressure:
The vapour pressure of 3-Octanol is determined to be 0.068 kPa (0.510042 mmHg) at 25 °C.
Partition coefficient:
Water solubility:
The water solubility of 3-Octanol is determined to be 1500 mg/L at 25 °C.
Surface tension:
Based on the prediction done by ACD labs, the surface tension for chemical 3-Octanol was predicted to be 28.0 ± 3.0 dyne/cm.
Flash point:
The flash point of 3-Octanol is determined to be 68 °C.
Autoflammability:
3-Octanol did not catch fire on being exposed to air at room temperature of 27°C pressure of 966 hPa. This indicates that 3-Octanol is not auto-flammable.
Flammability:
3-Octanol does not indicate any ignition when the flame of bunsen burner having temperature of approximately 950°C is brought in contact with it. Thus it can be concluded that 3-Octanol is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus 3-Octanol was considered non-flammable.
Explosiveness:
The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with explosive properties.
Oxidising properties:
The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with oxidizing properties and hence the classification procedure does not need to be applied.
Additional information
Appearance / physical state / colour:
Based on available data from handbooks and authoritative databases, the appearance of 3-Octanol is observed to be a colorless liquid organic compound with mushroomy-earthy odor or nutty or aromatic odor.
Melting point/ Freezing point:
Based on available data from handbook and authoritative databases, the freezing point of 3-Octanol is determined to be -45 °C.
Boiling point:
Based on available data from handbook and authoritative databases, the boling point of 3-Octanol is determined to be 171 °C.
Other supporting data from various handbooks and authoritative databases, also supported the selected key study and exhibited the boling point of 3-Octanol as 173 °C, 174 °C, 176 - 177.5 °C and 176 - 176.5 °C respectively, much closer to the selected key value.
Density:
Based on available data from handbooks and authoritative databases, the density of 3-Octanol is determined to be 0.82 g/cm3 at 20 °C.
Other supporting data from various handbooks, also supported the selected key study and exhibited the density of 3-Octanol as 0.816-0.821 g/cm3, very much closer to the selected key value.
Particle size distribution (Granulometry):
In accordance with column 2 of Annex VII of the REAcH regulation this end point was considered for waiver since the chemical 3-Octanol is a liquid and is expected to be marketed or used in a non solid or granular form.
Vapour pressure:
Based on available data from authoritative publication, the vapour pressure of 3-Octanol is determined to be 0.068 kPa (0.510042 mmHg) at 25 °C.
The supporting study from authoritative databases, also determined the vapour pressure of 3-Octanol as 34.14 Pa (0.256 mmHg) at 25 °C.
Another study from handbook, also determined the vapour pressure of 3-Octanol at Tmin 64°C is 0.9998 kPa and at Tmax 328.57 °C is 2811.118 kPa.
Partition coefficient:
Two different studies have been reviewed for partition coefficient endpoint and their results are summarized below.
The first study was done by using different modeling databases ( EPI suite, Danish QSAR, Chemidplus, SRC phyprop, SciFinder 2017) in this study the octanol water partition coefficent i.e., log Pow of test chemical 3-Octanol (CAS no. 589-98-0) was determined to be 2.73 dimensionless. On the basis of this partition coefficient value it can be concluded that test chemical 3-Octanol (CAS no. 589-98-0) is hydrophilic in nature which is also supported by water solubility of test chemical.
Next study was done from peer reviewed journal chemosphere (1979) in this study the octanol water partition coefficient log Pow of test chemical 3-octanol (CAS no. 589-98-0) was determined to be 2.56 dimensionless.
On the basis of both the studies mentioned above it can be concluded that octanol water partition coefficient of test chemical was in range of 2.56- 2.73 dimensionless. By considering this log Pow value range it is concluded that test chemical 3-Octanol is hydrophilic in nature.
Water solubility:
Based on available data from authoritative database Gestis, the water solubility of 3-Octanol is determined to be 1500 mg/L at 25 °C.
Other supporting data from authoritative databases, also supported the selected key study and estimated the water solubility of 3-Octanol as 1380 mg/L at 25 °C.
Based on these obtained values, the 3-Octanol is considered to be soluble in water.
Surface tension:
Based on the prediction done by ACD labs Software (v12.1.0.50375), the surface tension for chemical 3-Octanol was predicted to be 28.0 ± 3.0 dyne/cm.
Flash point:
Based on available data from authoritative database Gestis, the flash point of 3-Octanol is determined to be 68 °C.
Hence on the basis of obtained value the given chemical is not classified as flammable.
Autoflammability:
3-Octanol did not catch fire on being exposed to air at room temperature of 27°C pressure of 966 hPa. This indicates that 3-Octanol is not auto-flammable.
Flammability:
3-Octanol does not indicate any ignition when the flame of bunsen burner having temperature of approximately 950°C is brought in contact with it. Thus it can be concluded that 3-Octanol is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus 3-Octanol was considered non-flammable.
Explosiveness:
The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with explosive properties.
Oxidising properties:
The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with oxidizing properties and hence the classification procedure does not need to be applied.
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