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Diss Factsheets
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EC number: 203-737-8 | CAS number: 110-12-3
- 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
![](https://echa.europa.eu./o/diss-blank-theme/images/factsheets/A-REACH/factsheet/print_environmental-fate-and-pathways.png)
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 06 JAN 2020, recalculated using the new model on 06 OCT 2022
- 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:
- 1. SOFTWARE
OECD QSAR toolbox v4.5
2. MODEL (incl. version number)
KOCWIN v2.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)CCC(C)=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to QMRF attached under 'Attached justification'
5. APPLICABILITY DOMAIN
please refer to attached QPRF attached under 'Attached justification' - Guideline:
- other: ECHA Guidance R.6
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- - Software tool(s) used including version: OECD QSAR toolbox v4.5, EPI Suite v4.11
- Model(s) used:
KOCWIN v2.01
- Model description: see field 'Justification for non-standard information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information' and 'Attached justification' - Type of method:
- other: QSAR (EPISUITE KOCWIN based on logKow)
- Media:
- other: Soils and Sediments
- Specific details on test material used for the study:
- CC(C)CCC(C)=O
- Type:
- log Koc
- Value:
- 2.16 dimensionless
- Remarks on result:
- other: estimated using the logKow method (EPIWIN - KOCWIN)
- Type:
- Koc
- Value:
- 144 L/kg
- Remarks on result:
- other: estimated using the logKow method (EPIWIN - KOCWIN)
- Validity criteria fulfilled:
- yes
- Conclusions:
- The Koc was determined to be 144 L/kg (log Koc 2.16) using KOCWIN v2.01 (logKow method).
- Executive summary:
The Koc was determined using KOCWIN v2.01 (logKow method). It revealed a value of 144 L/kg (log Koc 2.16).
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 18 FEB 2010
- 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:
- 1. SOFTWARE
Algorithm-ACD, Advanced Chemistry Development, Inc., Toronto, CA.
2. MODEL (incl. version number)
LogP Web Service, Version 8.02, (2009)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(=O)CCC(C)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Prediction is made using fragmental correction method. Regressions are used to establish equations.
Model algorithm/equations are proprietary to ACDLabs.
ACD labs uses a training set of >5000 compounds. The model is validated by a dataset of more than 6000 compounds.
5. APPLICABILITY DOMAIN
not specified - Guideline:
- other: ECHA Guidance R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: Algorithm-ACD, Advanced Chemistry Development, Inc., Toronto, CA.
- Model(s) used: LogP Web Service, Version 8.02, (2009)
- Model description: see field 'Justification for non-standard information'
- Justification of QSAR prediction: see field 'Justification for type of information', - Media:
- other: soils/sediments
- Specific details on test material used for the study:
- CC(=O)CCC(C)C
- Type:
- log Koc
- Value:
- 2.3 dimensionless
- Validity criteria fulfilled:
- yes
- Conclusions:
- logKOC value of 2.3 at 25 °C was determined by the QSAR model ACDLabs.
- Executive summary:
The adsorption/desorption (Log Koc) was estimated using the ACDLabs model. This yielded a logKOC value of 2.3 at 25 °C.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 06 JAN 2020, recalculated using the new model on 06 OCT 2022
- 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:
- 1. SOFTWARE
OECD QSAR toolbox v4.5, EPI Suite v4.11
2. MODEL (incl. version number)
KOCWIN v2.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)CCC(C)=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to QMRF attached under 'Attached justification'
5. APPLICABILITY DOMAIN
please refer to attached QPRF attached under 'Attached justification' - Guideline:
- other: ECHA Guidance R.6
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- - Software tool(s) used including version: OECD QSAR toolbox v4.5, EPI Suite v4.11
- Model(s) used: KOCWIN v2.01
- Model description: see field 'Justification for non-standard information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information' and 'Attached justification' - Type of method:
- other: QSAR (EPISUITE KOCWIN MCI)
- Media:
- other: soils/sediments
- Specific details on test material used for the study:
- CC(C)CCC(C)=O
- Type:
- log Koc
- Value:
- 1.36 dimensionless
- Remarks on result:
- other: estimated using the MCI method (EPIWIN - KOCWIN)
- Type:
- Koc
- Value:
- 22.96 L/kg
- Remarks on result:
- other: estimated using the MCI method (EPIWIN - KOCWIN)
- Validity criteria fulfilled:
- yes
- Conclusions:
- The Koc was determined to be 22.96 L/kg (log Koc 1.96) using KOCWIN v2.01 (MCI method).
- Executive summary:
The Koc was determined using KOCWIN v2.01 (MCI method). It revealed a value of 22.96 L/kg (log Koc 1.96).
Referenceopen allclose all
Koc Estimate from Log Kow: -------------------------
Log Kow (User entered ) ......................... : 1.88
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.9650
Fragment Correction(s): 1 Ketone (-C-CO-C-) ................... : 0.1956
Corrected Log Koc .................................. : 2.1606
Estimated Koc: 144.7 L/kg
KOCWIN Program (v2.01) Results: ==============================
SMILES : O=C(CCC(C)C)C
CHEM : 2-Hexanone, 5-methyl-
MOL FOR: C7 H14 O1
MOL WT : 114.19
--------------------------- KOCWIN v2.01 Results --------------------------- Koc Estimate from MCI: --------------------- First Order Molecular Connectivity Index ........... : 3.626
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.4900
Fragment Correction(s): 1 Ketone (-C-CO-C-) ................... : -1.1290
Corrected Log Koc .................................. : 1.3610 Estimated
Koc: 22.96 L/kg
Description of key information
Estimation of adsorption/desorption (Log Koc) from three different QSAR models.
Key value for chemical safety assessment
- Koc at 20 °C:
- 22.96
Additional information
The adsorption/desorption (Log Koc) was estimated using three different QSAR models. The ACDLabs model yielded a value of 2.3, at 25 °C. Using a Log Kow input value of 1.88, EPISUITE-KOCWIN yielded a value of 2.16 (corresponding to an estimated Koc of 144.7 L/kg), at 25 °C. Using the EPISUITE Molecular Connectivity Index Model, a value of 1.36 (corresponding to an estimated Koc of 22.96 L/kg), at 25 °C, was obtained.
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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