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EC number: 284-510-0 | CAS number: 84929-26-0 Extractives and their physically modified derivatives such as tinctures, concretes, absolutes, essential oils, oleoresins, terpenes, terpene-free fractions, distillates, residues, etc., obtained from Commiphora myrrha, Burseraceae.
- 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:
- weight of evidence
- Study period:
- run on 2018
- 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 limited documentation / justification
- Justification for type of information:
- QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- QSAR estimation
- Water solubility:
- ca. 0.792 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Details on results:
- pH not reported, no melting point used.
Input: LogKow = 5.47 (estimated) - Conclusions:
- Interpretation of results: slightly soluble (0.1-100 mg/L)
- Executive summary:
The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of low solubility of substance.
The calculated water solubility is 0.7923 mg/L at 25°C.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2018
- 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 limited documentation / justification
- Justification for type of information:
- QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- QSAR estimation
- Water solubility:
- ca. 0.009 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Details on results:
- pH not reported, no melting point used.
Input: LogKow = 7.18 (estimated) - Conclusions:
- Interpretation of results: insoluble (<0.1 mg/L)
- Executive summary:
The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of low solubility of substance.
The calculated water solubility is 0.008994 mg/L at 25°C.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2018
- 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 limited documentation / justification
- Justification for type of information:
- QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- QSAR estimation
- Water solubility:
- ca. 0.118 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Details on results:
- pH not reported, no melting point used.
Input: LogKow = 6.42 (estimated) - Conclusions:
- Interpretation of results: slightly soluble (0.1-100 mg/L)
- Executive summary:
The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of low solubility of substance.
The calculated water solubility is 0.1185 mg/L at 25°C.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2018
- 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 limited documentation / justification
- Justification for type of information:
- QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- QSAR estimation
- Water solubility:
- ca. 0.014 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Details on results:
- pH not reported, no melting point used.
Input: LogKow = 6.96 (estimated) - Conclusions:
- Interpretation of results: insoluble (<0.1 mg/L)
- Executive summary:
The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of low solubility of substance.
The calculated water solubility is 0.01368 mg/L at 25°C.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2018
- 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 limited documentation / justification
- Justification for type of information:
- QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- QSAR estimation
- Water solubility:
- ca. 0.679 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Details on results:
- pH not reported, no melting point used.
Input: LogKow = 5.54 (estimated) - Conclusions:
- Interpretation of results: slightly soluble (0.1-100 mg/L)
- Executive summary:
The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of low solubility of substance.
The calculated water solubility is 0.6789 mg/L at 25°C.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2018
- 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 limited documentation / justification
- Justification for type of information:
- QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- QSAR estimation
- Water solubility:
- ca. 0.011 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Details on results:
- pH not reported, no melting point used.
Input: LogKow = 7.09 (estimated) - Conclusions:
- Interpretation of results: insoluble (<0.1 mg/L)
- Executive summary:
The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of low solubility of substance.
The calculated water solubility is 0.0106 mg/L at 25°C.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2018
- 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 limited documentation / justification
- Justification for type of information:
- QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- QSAR estimation
- Water solubility:
- ca. 0.013 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Details on results:
- pH not reported, no melting point used.
Input: LogKow = 6.99 (estimated) - Conclusions:
- Interpretation of results: insoluble (<0.1 mg/L)
- Executive summary:
The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of low solubility of substance.
The calculated water solubility is 0.01283 mg/L at 25°C.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2018
- 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 limited documentation / justification
- Justification for type of information:
- QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- QSAR estimation
- Water solubility:
- ca. 0.012 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Details on results:
- pH not reported, no melting point used.
Input: LogKow = 7.04 (estimated) - Conclusions:
- Interpretation of results: insoluble (<0.1 mg/L)
- Executive summary:
The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of low solubility of substance.
The calculated water solubility is 0.01172 mg/L at 25°C.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2018
- 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 limited documentation / justification
- Justification for type of information:
- QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- QSAR estimation
- Water solubility:
- ca. 9.13 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Details on results:
- pH not reported, no melting point used.
Input: LogKow = 4.77 (estimated) - Conclusions:
- Interpretation of results: slightly soluble (0.1-100 mg/L)
- Executive summary:
The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of low solubility of substance.
The calculated water solubility is 9.13 mg/L at 25°C.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2018
- 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 limited documentation / justification
- Justification for type of information:
- QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- QSAR estimation
- Water solubility:
- ca. 0.05 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Details on results:
- pH not reported, no melting point used.
Input: LogKow = 6.55 (estimated) - Conclusions:
- Interpretation of results: insoluble (<0.1 mg/L)
- Executive summary:
The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of low solubility of substance.
The calculated water solubility is 0.05005 mg/L at 25°C.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2018
- 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 limited documentation / justification
- Justification for type of information:
- QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- QSAR estimation
- Water solubility:
- ca. 0.164 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Details on results:
- pH not reported, no melting point used.
Input: LogKow = 5.88 (estimated) - Conclusions:
- Interpretation of results: slightly soluble (0.1-100 mg/L)
- Executive summary:
The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of low solubility of substance.
The calculated water solubility is 0.1636 mg/L at 25°C.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2018
- 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 limited documentation / justification
- Justification for type of information:
- QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- QSAR estimation
- Water solubility:
- ca. 0.36 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Details on results:
- pH not reported, no melting point used.
Input: LogKow = 5.66 (estimated) - Conclusions:
- Interpretation of results: slightly soluble (0.1-100 mg/L)
- Executive summary:
The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of low solubility of substance.
The calculated water solubility is 0.3603 mg/L at 25°C.
Referenceopen allclose all
SMILES : Cc1coc2c1CC3C(=CC=CC3(C2)C)C
MOL FOR: C15H18O1
MOL WT : 214.31
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 5.47
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 5.47
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796-0.854 log Kow-0.00728 MW + Correction (used when Melting point NOT available)
Correction(s): value:
No applicable corrections factors
Log Water Solubility (in moles/L) : -5.432
Water Solubility at 25 deg C (mg/L): 0.7923
SMILES : C/C/1=C\CC/C(=C/CC(=C(C)C)CC1)/C
MOL FOR: C15H24
MOL WT : 204.36
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 7.18
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 7.18
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796-0.854 log Kow-0.00728 MW + Correction (used when Melting point NOT available)
Correction(s): value:
Hydrocarbon -0.537
Log Water Solubility (in moles/L) : -7.356
Water Solubility at 25 deg C (mg/L): 0.008994
SMILES : Cc1coc2c1CC(C(C2)(C)C=C)C(=C)C
MOL FOR: C15H20O1
MOL WT : 216.33
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 6.42
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 6.42
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796-0.854 log Kow-0.00728 MW + Correction (used when Melting point NOT available)
Correction(s): value:
No applicable corrections factors
Log Water Solubility (in moles/L) : -6.261
Water Solubility at 25 deg C (mg/L): 0.1185
SMILES : CC(C)C1=C[C@@H]([C@@](CC1)(C)C=C)C(=C)C
MOL FOR: C15H24
MOL WT : 204.36
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 6.96
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 6.96
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796-0.854 log Kow-0.00728 MW + Correction (used when Melting point NOT available)
Correction(s): value:
Hydrocarbon -0.537
Log Water Solubility (in moles/L) : -7.174
Water Solubility at 25 deg C (mg/L): 0.01368
SMILES : Cc1coc2c1CC3C(=C)CC=CC3(C2)C
MOL FOR: C15H18O1
MOL WT : 214.31
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 5.54
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 5.54
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796-0.854 log Kow-0.00728 MW + Correction (used when Melting point NOT available)
Correction(s): value:
No applicable corrections factors
Log Water Solubility (in moles/L) : -5.499
Water Solubility at 25 deg C (mg/L): 0.6789
SMILES : CC(=C1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C)C
MOL FOR: C15H24
MOL WT : 204.36
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 7.09
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 7.09
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796-0.854 log Kow-0.00728 MW + Correction (used when Melting point NOT available)
Correction(s): value:
hydrocarbon -0.537
Log Water Solubility (in moles/L) : -7.285
Water Solubility at 25 deg C (mg/L): 0.0106
SMILES : C1(=C\CCC(\C=C\C(C(C)C)CC1)=C)\C
MOL FOR: C15H24
MOL WT : 204.36
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 6.99
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 6.99
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796-0.854 log Kow-0.00728 MW + Correction (used when Melting point NOT available)
Correction(s): value:
hydrocarbon -0.537
Log Water Solubility (in moles/L) : -7.202
Water Solubility at 25 deg C (mg/L): 0.01283
SMILES : C(CC(C=C)(C)C1C(=C)C)C(C1)C(=C)C
MOL FOR: C15H24
MOL WT : 204.36
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 7.04
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 7.04
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796-0.854 log Kow-0.00728 MW + Correction (used when Melting point NOT available)
Correction(s): value:
Hydrocarbon -0.537
Log Water Solubility (in moles/L) : -7.241
Water Solubility at 25 deg C (mg/L): 0.01172
SMILES : CC1=CC2C(CCC(C2CC1)(C)O)C(C)C
MOL FOR: C15H26O1
MOL WT : 222.37
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 4.77
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 4.77
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796-0.854 log Kow-0.00728 MW + Correction (used when Melting point NOT available)
Correction(s): value:
alcohol, aliphatic 0.510
Log Water Solubility (in moles/L) : -4.387
Water Solubility at 25 deg C (mg/L): 9.13
SMILES : C=CC1(C)CCC(C(C)(C)OC(C)=O)CC1C(=C)
MOL FOR: C17H28O2
MOL WT : 264.41
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 6.55
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 6.55
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796-0.854 log Kow-0.00728 MW + Correction (used when Melting point NOT available)
Correction(s): value:
No applicable corrections factors
Log Water Solubility (in moles/L) : -6.723
Water Solubility at 25 deg C (mg/L): 0.05005
SMILES : C=C(C)C(CC(C(C)=CO1)=C1C2)C2(C)C=COC(C)=O
MOL FOR: C17H22O3
MOL WT : 274.36
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 5.88
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 5.88
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796-0.854 log Kow-0.00728 MW + Correction (used when Melting point NOT available)
Correction(s): value:
No applicable corrections factors
Log Water Solubility (in moles/L) : -6.224
Water Solubility at 25 deg C (mg/L): 0.1636
SMILES : C0C1C=C(C)CC2OCC(C)C2CC=C(C)C1
MOL FOR: C16H22O2
MOL WT : 246.35
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 5.66
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 5.66
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796-0.854 log Kow-0.00728 MW + Correction (used when Melting point NOT available)
Correction(s): value:
No applicable corrections factors
Log Water Solubility (in moles/L) : -5.835
Water Solubility at 25 deg C (mg/L): 0.3603
Description of key information
Water solubility of known components of the substance ranging between 0.008994 and 9.13 mg/L at ambient temperature (QSAR).
Key value for chemical safety assessment
Additional information
No study was conducted on the substance itself.
The test item is a natural complex substance (NCS). It is a UVCB with constituents of different solubility. Therefore the global solubility of the substance will depend on the loading rate (with varying ratio of constituents in the dissolved phase).
Even if the substance is a mixture of several constituents, 12 of them represent the identity of the substance in the substance identity profie (SIP) and in the boundary composition (see point 1.2).
Therefore a Weight of Evidence approach was considered and the water solubility of the known constituents of the substance was gathered (QSAR estimations).
QSAR estimations for 12 major constituents of the substance (EPISuite- WSKowWin v1.42):
- furanoeudesma-1,3 -diene 0.7923 mg/L
-curzerene 0.1185 mg/L
-lindestrene 0.6789 mg/L
-methoxy furanogermacrene 0.3603 mg/L
-beta elemene 0.01172 mg/L
-germacrene B 0.008994 mg/L
-delta elemene 0.01368 mg/L
-elemol acetate 0.05005 mg/L
-elematetraen-2 -yl,8,12,epoxy,acetate 0.1636 mg/L
-T-cadinol 9.13 mg/L
-germacrene D 0.01283 mg/L
-gamma elemene 0.0106 mg/L
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