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EC number: 258-751-7 | CAS number: 53767-93-4
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: read-across from a guideline study
- Justification for type of information:
- The read-across justification is presented in the Endpoint summary Adsorption / Desorption. The accompanying files are also attached there.
- Reason / purpose for cross-reference:
- read-across source
- Key result
- Type:
- Koc
- Value:
- 2 468 L/kg
- Remarks on result:
- other: calculated from log Koc
- Type:
- log Koc
- Value:
- 3.39 dimensionless
- Remarks on result:
- other: read-across from Dihydromyrcenol; corrected for difference in log Kow
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- This information is used for read-across to Dihydro Myrcenyl Acetate
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))
- Qualifier:
- according to guideline
- Guideline:
- EU Method C.19 (Estimation of the Adsorption Coefficient (KOC) on Soil and Sewage Sludge Using High Performance Liquid Chromatography (HPLC))
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC estimation method
- Media:
- soil/sewage sludge
- Radiolabelling:
- no
- Details on study design: HPLC method:
- HPLC parameters:
- HPLC system: Agilent Technologies 1050/1100, incorporating autosampler and workstation
- Column: Hypersil Gold CN (150 x 4.6 mm id)
- Column temperature: 35 degrees C
- Mobile phase: methanol:water (55:45 v/v_
- pH of mobile phase: 7.0 adjusted with 0.1M sodium hydroxide
- Flow-rate: 1.0 ml/min
- Injection volume: 10 ul
- UV detector wavelength: 210 nm - Type:
- Koc
- Value:
- 177.83
- Temp.:
- 35 °C
- Remarks on result:
- other: Assumed to have been determined at NTP
- Type:
- log Koc
- Value:
- 2.25
- Temp.:
- 35 °C
- Remarks on result:
- other: Assumed to have been determined at NTP
- Details on results (HPLC method):
- See table 1 (in 'remarks and results including tables and figures' field) for retention times, capacity factors and log Koc values for each sample.
- Transformation products:
- not measured
- Validity criteria fulfilled:
- yes
- Conclusions:
- Under the conditions of this study, the adsorption coefficient of dihydromyrcenol is 177.83 (log koc = 2.25)
Referenceopen allclose all
Table 1. Retention time, capacity factors and log Koc values for each sample.
Injection | Retention time (minutes) | Capacity factor (k) | Log K | Log10Koc | Mean Log10Koc |
1 | 2.939 | 0.425 | -0.372 | 2.25 | 2.25 |
2 | 2.938 | 0.424 | -0.372 | 2.25 |
Description of key information
Dihydromyrcenyl acetate has a Koc of 2468 using read-across from Dihydromyrcenol, for which a Koc value of 178 L/kg was determined (OECD TG 121). The Koc value was corrected for log Kow differences: 4.9 and 3.25, respectively.
Key value for chemical safety assessment
- Koc at 20 °C:
- 2 468
Additional information
The adsorption/desorption potential is assessed based on read-across from Dihydromyrcenol to Dihydromyrcenyl acetate. The executive summary of the source information is presented below, followed by the read-across rationale.
Dihydromyrcenol Koc
For Dihydromyrcenol, data is available from a HPLC screening study according to OECD TG 121 and in compliance with GLP criteria. From this study a log Koc of 2.25 was determined. The respective Koc value is ca. 178 L/kg.
Adsorption potential of Dihydromyrcenyl acetate using read across from data available for Dihydromyrcenol (CAS no. 18479-58-8).
Introduction and hypothesis for the analogue approach
Dihydromyrcenyl acetate has a C8 alk-1-ene chain with at C2 an acetate ester group and two methyl groups at C3 and C7.For this substance no adsorption/desorption (Koc) information is available.
In accordance with Article 13 of REACH, lacking information can be generated by means other than experimental testing, i.e. applying alternative methods such as QSARs, grouping and read-across. For assessing the adsorption potential of Dihydromyrcenyl acetate the analogue approach is selected because for a closely related analogue, Dihydromyrcenol, experimental data is available, which can be used for read across.
Hypothesis:Dihydromyrcenyl acetate sorption potential can be derived from Dihydromyrcenol when using a log Kow conversion.
Available information:For Dihydromyrcenol data are available from an OECD TG 121 study in compliance with the principles of GLP. In this study the Koc was determined at 1782.25 L/Kg (log Koc value of 2.25).
Target chemical and source chemical
Chemical structures and physico-chemical properties of the target chemical and the source chemical are shown in the data matrix.
Purity / Impurities
Both Dihydromyrcenyl acetate and Dihydromyrcenol are mono-constituents with purities of close to 100%.Neither Dihydromyrcenyl acetate nor Dihydromyrcenol contain any impurities that are considered to impact the assessment of adsorption/desorption from read across.
Analogue approach justification
According to Annex XI section 1.5, read across can be used to replace testing when the similarity can be based on a common backbone and a common functional group. When using read across the result derived should be applicable for C&L and/or risk assessment and it should be presented with adequate and reliable documentation, which is presented below.
Analogue selection: For Dihydromyrcenyl acetate the source substance Dihydromyrcenol was selected as an analogue, because for the latter experimental information is available.
Structural similarities and differences: Dihydromyrcenyl acetate and Dihydromyrcenol have thesame hydrocarbon backbone. The difference is that Dihydromyrcenol has an acetate group while Dihydromyrcenol has an alcohol. To overcome this difference a conversion needs to be applied.
Deriving Log Koc for Dihydromyrcenyl acetate: Based on the difference in experimental log Kow values available for both substances, the following log Koc value for Dihydromyrcenyl acetate can be derived:
Log Koc Dihydromyrcenyl acetate = log Koc Dihydromyrcenol * (log Kow Dihydromyrcenyl acetate/log Kow Dihydromyrcenol) = 2.25 * (4.9/3.25) = 3.39.
Comparing QSAR estimated data using KOCWIN:Using the log Kow method of KOCWIN provides log Koc values of 3.33 and 2.43 for Dihydromyrcenyl acetate and Dihydromyrcenol, respectively. This log Koc is in line with the value derived via conversion of Dihdyromyrcenol.
Uncertainty of the prediction:There is no remaining other than those already discussed above.
Data matrix
The relevant information on physico-chemical properties and other environmental fate properties are presented in the Data Matrix below.
Conclusions on Adsorption for hazard and risk assessment
For Dihydromyrcenyl acetate, noadsorptioninformation is available. Read-across is used to fill this data gap. When using read-across, the result derived should be applicable for C&L and/or risk assessment, and be presented with adequate and reliable documentation. This documentation is presented in the current text. For the analogue Dihydromyrcenolreliable information is available in which a log Koc of 2.25 is reported. This data is used for read-across and after correction for difference in log Kow, the log Koc for Dihydromyrcenol is 3.39. The Koc is 2468 L/kg.
Final conclusion: The Koc for Dihydromyrcenyl acetate is 2468 L/kg.
Data matrix for Dihydromyrcenyl acetate and the read across from Dihydromyrcenol
Common names |
Dihydromyrcenyl acetate |
Dihydromyrcenol |
|
Target |
Source |
Read-across |
Target chemical |
Source chemical |
Chemical name |
53767-93-4 |
2,6-dimethyloct-7-en-2-ol |
Chemical structure |
||
CAS No. |
53767-93-4 |
18479-58-8 |
EC No. |
258-751-7 |
242-362-4 |
REACH registration |
2018 |
Registered |
Empirical formula |
C12H22O2 |
C10H20O |
Molecular weight |
198.3 |
156.3 |
Physico-chemical data |
|
|
Physical state |
Liquid |
Liquid |
log Kow experimental |
4.9 |
3.25 |
log Kow KOWWIN |
4.47 |
3.47 |
Environmental fate data |
|
|
Adsorption-/desorption L/kg Log Koc
|
2468 3.39 Read across with conversion Log Koc = 3.39 (= 2.25 * (4.9/3.25) (log Kow))
|
178 2.25 (OECD TG 121) |
Adsorption-/desorption L/kg Log Koc (KOCWIN; log Kow method) |
2148 3.33
|
271 2.43 |
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.
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