Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 208-914-3 | CAS number: 546-89-4
- 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:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Principles of method if other than guideline:
- Type of method not indicated. Only handbook or published data available.
- GLP compliance:
- not specified
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- -0.17
- Temp.:
- 25 °C
- pH:
- 7
- Conclusions:
- A log Pow of -0.17 was determined for acetic acid.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Principles of method if other than guideline:
- Type of method not indicated. Only handbook or published data available.
- GLP compliance:
- not specified
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- -0.31
- Remarks on result:
- other: Values for temperature and pH were not indicated.
- Conclusions:
- A log Pow of -0.31 was determined for acetic acid.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSAR R.6
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- Estimates the log octanol-water partition coefficient, log KOW, of chemicals using an atom/fragment contribution method.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES: CC(=O)O([Li])
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0.09
- Temp.:
- 25 °C
- Remarks on result:
- other: Molecular weight within the range of the validation set.
- Conclusions:
- Using KOWWIN v1.68 the logPow of lithium acetate was calculated to be 0.09 at 25 °C. The substance is within the applicability domain of the model.
- Executive summary:
The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOWWIN v1.68 the log Kow of the test item was calculated to be 0.09 at 25 °C (EPI Suite).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to thequery chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model isrelevant for the regulatory purpose.
For assessment and jsutification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Principles of method if other than guideline:
- Type of method not indicated.
- GLP compliance:
- not specified
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- -0.31
- Temp.:
- 20 °C
- Remarks on result:
- other: Values for pH were not indicated.
- Type:
- log Pow
- Partition coefficient:
- -0.3
- Temp.:
- 28 °C
- Remarks on result:
- other: Values for pH were not indicated.
- Type:
- log Pow
- Partition coefficient:
- -0.29
- Temp.:
- 25 °C
- Remarks on result:
- other: Values for pH were not indicated.
- Type:
- log Pow
- Partition coefficient:
- -0.17
- Remarks on result:
- other: Values for temperature and pH were not indicated.
- Type:
- log Pow
- Partition coefficient:
- -0.24
- Temp.:
- 37 °C
- Remarks on result:
- other: Values for pH were not indicated.
- Conclusions:
- A log Pow within a range of -0.17 and -0.31 was determined for acetic acid.
- Executive summary:
A log Pow within a range of -0.17 and -0.31 was determined for acetic acid.
Referenceopen allclose all
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 0.09
Experimental Database Structure Match:
Name: ACETIC ACID
CAS Num: 000064-19-7
Exp Log P: -0.17
Exp Ref : HANSCH,C ET AL.(1995)
SMILES:CC(=O)O
CHEM:Acetic acid
MOL FOR: C2 H4 O2
MOL WT: 60.05
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
-CH3 [aliphatic carbon] |
0.5473 |
0.5473 |
Frag |
1 |
-COOH [acid, aliphatic attach] |
-0.6895 |
-0.6895 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow |
0.0868 |
Description of key information
Weight of evidence: A log Pow within the range of -0.31 to -0.17 was determined for acetic acid.
Calculated: A log Pow of 0.09 (25 °C) was estimated for acetic acid.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0.09
- at the temperature of:
- 25 °C
Additional information
Lithium acetate quickly dissociates in water
forming lithium and acetate ions. Therefore, a laboratory study
determining the partition coefficient of lithium acetate is technically
not feasible and a literature review for the dissociation product,
acetic acid, was conducted. In a weight of evidence approach the
literature values were evaluated. The different literature sources
report the partition coefficient within the range of -0.31 to -0.17 for
acetic acid.
Additionally, the partition coefficient of acetic acid was estimated
using KOWWIN v1.68 embedded in EPI Suite v4.10 of EPA’s Office of
Pollution Prevention Toxics and Syracuse Research Corporation (SRC). The
program is a screening level tool and estimates the log octanol/water
partition coefficient log Pow of chemicals using an atom/fragment
contribution method. Acetic acid has a molecular weight of 60.05 g/mol
and therefore fits to the applicability domain of this model. A log Pow
0.09 was derived for acetic acid.
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.