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Diss Factsheets
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EC number: 946-324-4 | CAS number: -
- 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
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 07 - 10 November 2016
- 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
- Guideline:
- other: REACH Guidance on QSAR's, OECD Guideline 105 Water Solubility (1995)
- Principles of method if other than guideline:
- This calculation method predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline for Testing of Chemicals No. 105, "Water Solubility". This approach uses water solubility values of the mixture constituents as pure compound. Each of these values are derived from a QSPR model validated as a QSAR model to be compliant with the OECD recommandations for QSAR modeling (OECD, 2004).
- Specific details on test material used for the study:
- The substance is a mixture, the solubility therefore is based on seperately determined QSAR endpoints for each constiuent. Please refer to the study reports in Section 4.8 of this dossier.
- Key result
- Water solubility:
- >= 3.58 - <= 8 532 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value
- Details on results:
- The results in Table 2 are the water solubility values for the constituent considered (>1% w/w) of the Reaction mass of (4R)-4-isopropenyl-1-methylcyclohexene and (4R)-4-(2-methoxypropan-2-yl)-1-methylcyclohexene, anticipated further to a OECD 105 water solubility study.
- Conclusions:
- The water solubility of the constituents of the Reaction Mass of (4R)-4-isopropenyl-1-methylcyclohexene and (4R)-4-(2-methoxypropan-2-yl)-1-methylcyclohexene were estimated using a thermodynamically based calculation and individual constituent QSAR inputs from iSafeRat v.2.2.
The constituents of the Reaction Mass of (4R)-4-isopropenyl-1-methylcyclohexene and (4R)-4-(2-methoxypropan-2-yl)-1-methylcyclohexene had an estimated solubility range of 0.242 - 608 mg/L at 25 ºC.
The water solubility was determined using a calculation method based on Quantitative Structure-Property Relationship (QSPR) models which have been validated as Quantitative Structure-Activity Relationship (QSAR) models to be compliant with the OECD recommandations for QSAR modeling (OECD, 2004). - Executive summary:
The water solubility of the constituents of the Reaction Mass of (4R)-4 isopropenyl-1-methylcyclohexene and (4R)-4-(2-methoxypropan-2-yl)-1-methylcyclohexene were estimated using a thermodynamically based calculation and individual constituent QSAR inputs from iSafeRat v.2.2.
The constituents of the Reaction Mass of (4R)-4 -isopropenyl-1 -methylcyclohexene and (4R)-4-(2-methoxypropan-2-yl)-1-methylcyclohexene had an estimated solubility range of 0.242 - 608 mg/L at 25 ºC.
Reference
Table 2 Water solubility values at 25 ºC
Constituent Name |
Water Solubility (mg/L) |
(4R)-4-isopropenyl-1-methylcyclohexene (limonene) |
1.71 |
(4R)-4-(2-methoxy-2-propanyl)-1-methylcyclohexene (ether MT) |
101 |
1-methyl-4-(2-propanylidene)cyclohexene (terpinolene) |
0.723 |
cis-1-methoxy-1-methyl-4-(1-propen-2-yl)cyclohexane (cis-1-methoxy-8-pmenthene) |
8.23 |
2-[(1S)-4-methyl-3-cyclohexen-1-yl]-2-propanol (α-terpineol) |
166 |
trans-1-methoxy-1-methyl-4-(1-propen-2yl)cyclohexane (trans-1-methoxy-8-p-menthene) |
2.68 |
1-methoxy-1-methyl-4-(2-propanylidene)cyclohexane (1-methoxy-4-p-menthene) |
6.24 |
cis-1-methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexane (cis-1,8-dimethoxy-p-menthane) |
608 |
trans-1-methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexane (trans-1,8-dimethoxyp-menthane) |
90.3 |
7-methyl-3-methylene-1,6-octadiene (myrcene) |
0.242 |
1-methyl-4-(2-propanyl)-1,3-cyclohexadiene (α-terpinene) |
0.311 |
1-methyl-4-(2-propanyl)-1,4-cyclohexadiene (γ-terpinene) |
0.463 |
No single value for water solubility is applicable for this substance as it is a multi-constituent. Individual values derived for the relevant composition of this substance are presented in the table above.
Description of key information
Concstituent 1 ( (4R)-4-isopropenyl-1-methylcyclohexene) = 1.71 mg/L; REACH guidance on QSAR's R.6, OECD 105 "Water Solubility" (1995), Thomas, P. (2017).
Key value for chemical safety assessment
- Water solubility:
- 1.71 mg/L
- at the temperature of:
- 25 °C
Additional information
Water solubility values at 25 ºC
Constituent Name |
Water Solubility (mg/L) |
(4R)-4-isopropenyl-1-methylcyclohexene (limonene) |
1.71 |
(4R)-4-(2-methoxy-2-propanyl)-1-methylcyclohexene (ether MT) |
101 |
1-methyl-4-(2-propanylidene)cyclohexene (terpinolene) |
0.723 |
cis-1-methoxy-1-methyl-4-(1-propen-2-yl)cyclohexane (cis-1-methoxy-8-pmenthene) |
8.23 |
2-[(1S)-4-methyl-3-cyclohexen-1-yl]-2-propanol (α-terpineol) |
166 |
trans-1-methoxy-1-methyl-4-(1-propen-2yl)cyclohexane (trans-1-methoxy-8-p-menthene) |
2.68 |
1-methoxy-1-methyl-4-(2-propanylidene)cyclohexane (1-methoxy-4-p-menthene) |
6.24 |
cis-1-methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexane (cis-1,8-dimethoxy-p-menthane) |
608 |
trans-1-methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexane (trans-1,8-dimethoxyp-menthane) |
90.3 |
7-methyl-3-methylene-1,6-octadiene (myrcene) |
0.242 |
1-methyl-4-(2-propanyl)-1,3-cyclohexadiene (α-terpinene) |
0.311 |
1-methyl-4-(2-propanyl)-1,4-cyclohexadiene (γ-terpinene) |
0.463 |
No single value for water solubility is applicable for this substance as it is a multi-constituent. Individual values derived for the relevant composition of this substance are presented in the table above.
The water solubility for constituent 1 ( (4R)-4-isopropenyl-1-methylcyclohexene) = 1.71 mg/L is used for chemical safety assessment.
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