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EC number: 271-676-4 | CAS number: 68603-84-9
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Log Kow of Nonanoic Acid was estimated using a well defined QSAR, based on an elaborate training database and validation database.
Nonanoic Acid lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow. - Qualifier:
- according to guideline
- Guideline:
- other: Meylan, W.M. and P.W. Howard. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83 - 92, 1995
- Deviations:
- no
- Principles of method if other than guideline:
- The partition Coefficient is calculated with a QSAR based on a Fragment constant approach. In this approach a molecule is divided in distinct atoms/fragments; For each fragment (depending on the neighbouring groups) a coefficient value is calculated, which are summed together to yield the log P estimate.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- 100% purity. for in silico studies
- Analytical method:
- other: Qsar calculation
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.52
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: The QSAR is valid for ambient temperatures and a neutral pH
- Conclusions:
- log Pow = 3.52
- Executive summary:
The log Kow of Nonanoic Acid was estimated to be 3.52.
Log Kow of Nonanoic Acid was estimated using a well defined QSAR, based on an elaborate training database and validation database.
Nonanoic Acid lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction
- Qualifier:
- according to guideline
- Guideline:
- other: Meylan, W.M. and P.W. Howard. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83 - 92, 1995
- Deviations:
- no
- Principles of method if other than guideline:
- The partition Coefficient is calculated with a QSAR based on a Fragment constant approach. In this approach a molecule is divided in distinct atoms/fragments; For each fragment (depending on the neighbouring groups) a coefficient value is calculated, which are summed together to yield the log P estimate.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- 100% purity. for in silico studies
- Analytical method:
- other: Qsar calculation
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.56
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: The QSAR is valid for ambient temperatures and a neutral pH
- Conclusions:
- log Pow = 1.56
- Executive summary:
The log Kow of Valeric Acid was estimated to be 1.56.
Log Kow of Valeric Acid
was estimated using a well defined QSAR, based on an elaborate training database and validation database.
Valeric Acid
lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction
- Qualifier:
- according to guideline
- Guideline:
- other: Meylan, W.M. and P.W. Howard. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83 - 92, 1995
- Deviations:
- no
- Principles of method if other than guideline:
- The partition Coefficient is calculated with a QSAR based on a Fragment constant approach. In this approach a molecule is divided in distinct atoms/fragments; For each fragment (depending on the neighbouring groups) a coefficient value is calculated, which are summed together to yield the log P estimate.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- 100% purity. for in silico studies
- Analytical method:
- other: Qsar calculation
- Type:
- log Pow
- Partition coefficient:
- 2.05
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: The Qsar results are valid for room temperature and neutral pH
- Conclusions:
- log Pow = 2.05
- Executive summary:
The log Kow of Hexanoic Acid was estimated to be 2.05.
Log Kow of Hexanoic Acid
was estimated using a well defined QSAR, based on an elaborate training database and validation database.
Hexanoic Acid
lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction
- Qualifier:
- according to guideline
- Guideline:
- other: Meylan, W.M. and P.W. Howard. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83 - 92, 1995
- Deviations:
- no
- Principles of method if other than guideline:
- The partition Coefficient is calculated with a QSAR based on a Fragment constant approach. In this approach a molecule is divided in distinct atoms/fragments; For each fragment (depending on the neighbouring groups) a coefficient value is calculated, which are summed together to yield the log P estimate.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- 100% purity. for in silico studies
- Analytical method:
- other: Qsar calculation
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.54
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: The QSAR is valid for ambient temperatures and a neutral pH
- Conclusions:
- log Pow = 2.54
- Executive summary:
The log Kow of Heptanoic Acid was estimated to be 2.54.
Log Kow of Heptanoic Acid
was estimated using a well defined QSAR, based on an elaborate training database and validation database.
Heptanoic Acid
lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction
- Qualifier:
- according to guideline
- Guideline:
- other: Meylan, W.M. and P.W. Howard. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83 - 92, 1995
- Deviations:
- no
- Principles of method if other than guideline:
- The partition Coefficient is calculated with a QSAR based on a Fragment constant approach. In this approach a molecule is divided in distinct atoms/fragments; For each fragment (depending on the neighbouring groups) a coefficient value is calculated, which are summed together to yield the log P estimate.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- 100% purity. for in silico studies
- Analytical method:
- other: Qsar calculation
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.03
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: The QSAR is valid for ambient temperatures and a neutral pH
- Conclusions:
- log Pow = 3.03
- Executive summary:
The log Kow of Octanoic Acid was estimated to be 3.03.
Log Kow of Octanoic Acid
was estimated using a well defined QSAR, based on an elaborate training database and validation database.
Octanoic Acid
lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Log Kow of butylbutirrolactone was estimated using a well defined QSAR, based on an elaborate training database and validation database.
Butylbutirrolactone lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow. - Guideline:
- other: Meylan, W.M. and P.W. Howard. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83 - 92, 1995
- Principles of method if other than guideline:
- The partition Coefficient is calculated with a QSAR based on a Fragment constant approach. In this approach a molecule is divided in distinct atoms/fragments; For each fragment (depending on the neighbouring groups) a coefficient value is calculated, which are summed together to yield the log P estimate.
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- 100 % purity for in silico evaluation
- Analytical method:
- other: Qsar evaluation
- Type:
- log Pow
- Partition coefficient:
- 1.59
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: The QSAR is valid for ambient temperatures and a neutral pH
- Conclusions:
- The log Kow of butylbutirrolactone was estimated to be 1.59.
Log Kow of butylbutirrolactone was estimated using a well defined QSAR, based on an elaborate training database and validation database.
Butylbutirrolactone lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow. - Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Log Kow of Butylvalerolactone was estimated using a well defined QSAR, based on an elaborate training database and validation database.
Butylvalerolactone lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow. - Guideline:
- other: Meylan, W.M. and P.W. Howard. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83 - 92, 1995
- Principles of method if other than guideline:
- The partition Coefficient is calculated with a QSAR based on a Fragment constant approach. In this approach a molecule is divided in distinct atoms/fragments; For each fragment (depending on the neighbouring groups) a coefficient value is calculated, which are summed together to yield the log P estimate.
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- 100% purity for in silico evaluation
- Analytical method:
- other: Qsar calculation
- Type:
- log Pow
- Partition coefficient:
- 2.08
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: The QSAR is valid for ambient temperatures and a neutral pH
- Conclusions:
- The log Kow of butylvalerolactone was estimated to be 2.08.
Log Kow of butylvalerolactone was estimated using a well defined QSAR, based on an elaborate training database and validation database.
butylvalerolactone lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow. - Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Log Kow of nonanolide was estimated using a well defined QSAR, based on an elaborate training database and validation database.
Nonanolide lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow. - Guideline:
- other: Meylan, W.M. and P.W. Howard. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83 - 92, 1995
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- 100% purity for in silico evaluation
- Analytical method:
- other: Qsar
- Type:
- log Pow
- Partition coefficient:
- 2.08
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: The QSAR is valid for ambient temperatures and a neutral pH
- Conclusions:
- The log Kow of nonanolide was estimated to be 2.08.
Log Kow of nonanolide was estimated using a well defined QSAR, based on an elaborate training database and validation database.
Nonanolide lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow.
Referenceopen allclose all
The approach was tested on a training dataset containing 2447 different compounds. The correlation coefficient (R2) equalled 0.982, with a standard deviation of 0.217. The absolute deviation was 0.159.
The validation dataset contained 10,946 different compounds. The correlation coefficient (R2) equalled 0.943, with a standard deviation of 0.479. The absolute deviation equalled 0.356.
Currently there is no universally accepted definition of the model domain, however estimates are less accurate for compounds with a molecular weight that is outside the MW range of the training set. min MW training set 18.02, max MW training set 719.92.
The molecular weight of nonanoic acid, one of the main constituents of this substance, lies well within the MW range of the training set.
The approach was tested on a training dataset containing 2447 different compounds. The correlation coefficient (R2) equalled 0.982, with a standard deviation of 0.217. The absolute deviation was 0.159.
The validation dataset contained 10,946 different compounds. The correlation coefficient (R2) equalled 0.943, with a standard deviation of 0.479. The absolute deviation equalled 0.356.
Currently there is no universally accepted definition of the model domain, however estimates are less accurate for compounds with a molecular weight that is outside the MW range of the training set. min MW training set 18.02, max MW training set 719.92.
The molecular weight of Valeric Acid lies well within the MW range of the training set.
The approach was tested on a training dataset containing 2447 different compounds. The correlation coefficient (R2) equalled 0.982, with a standard deviation of 0.217. The absolute deviation was 0.159.
The validation dataset contained 10,946 different compounds. The correlation coefficient (R2) equalled 0.943, with a standard deviation of 0.479. The absolute deviation equalled 0.356.
Currently there is no universally accepted definition of the model domain, however estimates are less accurate for compounds with a molecular weight that is outside the MW range of the training set. min MW training set 18.02, max MW training set 719.92.
The molecular weight of Hexanoic Acid lies well within the MW range of the training set.
The approach was tested on a training dataset containing 2447 different compounds. The correlation coefficient (R2) equalled 0.982, with a standard deviation of 0.217. The absolute deviation was 0.159.
The validation dataset contained 10,946 different compounds. The correlation coefficient (R2) equalled 0.943, with a standard deviation of 0.479. The absolute deviation equalled 0.356.
Currently there is no universally accepted definition of the model domain, however estimates are less accurate for compounds with a molecular weight that is outside the MW range of the training set. min MW training set 18.02, max MW training set 719.92.
The molecular weight of Heptanoic Acid lies well within the MW range of the training set.
The approach was tested on a training dataset containing 2447 different compounds. The correlation coefficient (R2) equalled 0.982, with a standard deviation of 0.217. The absolute deviation was 0.159.
The validation dataset contained 10,946 different compounds. The correlation coefficient (R2) equalled 0.943, with a standard deviation of 0.479. The absolute deviation equalled 0.356.
Currently there is no universally accepted definition of the model domain, however estimates are less accurate for compounds with a molecular weight that is outside the MW range of the training set. min MW training set 18.02, max MW training set 719.92.
The molecular weight of Octanoic Acid lies well within the MW range of the training set.
Log Kow(version 1.68 estimate): 1.59
SMILES : O=C(OC(C1)CCCC)C1
CHEM : 2(3H)-Furanone, 5-butyldihydro-
MOL FOR: C8 H14 O2
MOL WT : 142.20
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 5 | -CH2- [aliphatic carbon] | 0.4911 | 2.4555
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505
Factor| 1 | Cyclic ester correction |-1.0577 | -1.0577
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 1.5850
Log Kow(version 1.68 estimate): 2.08
SMILES : O=C(OC(CC1)CCCC)C1
CHEM : 2H-Pyran-2-one, 6-butyltetrahydro-
MOL FOR: C9 H16 O2
MOL WT : 156.23
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 6 | -CH2- [aliphatic carbon] | 0.4911 | 2.9466
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505
Factor| 1 | Cyclic ester correction |-1.0577 | -1.0577
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 2.0761
Log Kow(version 1.68 estimate): 2.08
SMILES : O=C(OC(C1)CCCCC)C1
CHEM : 2(3H)-Furanone, dihydro-5-pentyl-
MOL FOR: C9 H16 O2
MOL WT : 156.23
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 6 | -CH2- [aliphatic carbon] | 0.4911 | 2.9466
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505
Factor| 1 | Cyclic ester correction |-1.0577 | -1.0577
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 2.0761
Description of key information
2.6 at 25 °C
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.6
- at the temperature of:
- 25 °C
Additional information
The key value for CSA was derived from the estimated values of the UVCB constituents (nonanoic acid, octanoic acid, heptanoic acid, hexanoic acid and valeric acid and lactones) each of them weighed with the its typical concentration in the legal entity composition.
The obtained value is 2.6
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.