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EC number: 204-464-7 | CAS number: 121-32-4
- 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:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- No test substance information and little information about the method, but method scientifically sound, temperature indicated and precautions were taken not to contaminate the water phases with the octanol phase. Moreover the comparison with two referent substances shows that the study can be considered as valid for this endpoint.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- not specified
- GLP compliance:
- not specified
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 1.58
- Temp.:
- 25 °C
- Remarks on result:
- other: no data available on pH
- Conclusions:
- Ethylvanillin has a low potential of bioaccumulation.
- Executive summary:
In a study (Bazaco et al, 1989), the partition coefficient of ethylvanillin was measured using the shake flask method.
The log Kow found was 1.58 at 25°C.
In these conditions, ethylvanillin has a low potential of bioaccumulation.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The method followed OECD guideline 107 but only little information on the test conditions is available.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- not specified
- GLP compliance:
- not specified
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 1.61
- Temp.:
- 25 °C
- Remarks on result:
- other: Experimental value
- Details on results:
- No information is given about preliminary estimation and the concentrations between different runs of the experiment.
- Conclusions:
- Ethylvanillin has a low potential of bioaccumulation.
- Executive summary:
In a study (Smith et al,2002; Jin, 1998; Dai, 2001), the partition coefficient of ethylvanillin was measured using the shake flask method.
The log Kow found was 1.61 at 28°C.
In these conditions, ethylvanillin has a low potential of bioaccumulation.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Remarks:
- estimated by calculation
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Guideline:
- other: calculation method
- GLP compliance:
- no
- Type of method:
- other: Calculation method
- Partition coefficient type:
- other: calculation
- Type:
- log Pow
- Partition coefficient:
- 1.55
- Conclusions:
- Ethylvanillin has a low potential of bioaccumulation.
Referenceopen allclose all
No more data on results.
KOWWIN v1.67 was trained with a dataset of 2447 molecules, andhas been tested on an external validation dataset of 10,946 compounds (compounds not included in the training set). The validation set includes a diverse selection of chemical structures that rigorously test the predictive accuracy of any model. It contains many chemicals that are similar in structure to chemicals in the training set, but also many chemicals that are different from and structurally more complex than chemicals in the training set.
Total Training Set Statistics:
number in dataset = 2447
correlation coef (r2) = 0.982
standard deviation = 0.217
absolute deviation = 0.159
avg Molecular Weight = 199.98
Total Validation Set Statistics:
number in dataset =10946
correlation coef (r2) = 0.943
standard deviation = 0.479
absolute deviation = 0.356
avg Molecular Weight = 258.98
Other data on accuracy and domain are available in the "Help" menu of the model.
Below are the detailed results provided by KOWWIN :
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
6 |
Aromatic Carbon |
0.2940 |
1.7640 |
Frag |
1 |
—OH [hydroxy, aromatic attach] |
-0.4802 |
-0.4802 |
Frag |
1 |
-CH3 [aliphatic carbon] |
0.5473 |
0.5473 |
Frag |
1 |
-CH2- [aliphatic carbon] |
0.4911 |
0.4911 |
Frag |
1 |
Ring reaction -> alkyloxy ortho to -OH |
-0.2560 |
-0.2560 |
Frag |
1 |
-O- [oxygen, one aromatic attach] |
-0.4664 |
-0.4664 |
Frag |
1 |
-CHO [aldehydes, aromatic attach] |
-0.2828 |
-0.2828 |
Const |
|
Equation constant |
|
0.2290 |
|
Log Kow = 1.5460 |
The molecular weight of Ethylvanillin is 166.18 g/mol, hence within the estimation domain of the validation set (27.03 - 991.15 g/mol). All the functional groups are included in the list of descriptors, and the occurrence of each fragment is below the maximum number in the training/validation sets:
Fragment Description |
Coef |
Training Set |
Validation Set |
||
Max |
Number |
Max |
Number |
||
Aromatic Carbon |
0.2940 |
24 |
1790 |
30 |
8792 |
—OH [hydroxy, aromatic attach] |
-1.4086 |
6 |
187 |
9 |
1525 |
-CH3 [aliphatic carbon] |
0.5473 |
13 |
1401 |
20 |
7413 |
-CH2- [aliphatic carbon] |
0.4911 |
18 |
1083 |
28 |
7051 |
Ring reaction -> alkyloxy ortho to -OH |
-0.2560 |
2 |
7 |
4 |
40 |
-O- [oxygen, one aromatic attach] |
-0.4664 |
3 |
203 |
5 |
1770 |
-CHO [aldehydes, aromatic attach] |
-0.2828 |
1 |
13 |
1 |
54 |
Description of key information
Partition coefficient range: 1.55 to 1.61 at 25°C, from experimental studies and QSAR
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.58
- at the temperature of:
- 25 °C
Additional information
Two experimental studies (Bazaco et al., 1989 and Smith et al., 2002) were available and were selected as key studies. Their results gave a log Kow in a range from 1.58 to 1.61 at 25°C.
A calculated value from Kowwin v1.67 gave a log Kow of 1.55, close to experimental data, was selected as supporting studies.
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.

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