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Boiling point

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Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2012
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:
Data comes from an online compilation using QSAR model. There is no experimental study reference, however data provide from validated model.
No study was conducted on the oil iself, as not relevant for an UVCB. Literature provided data for the seven major components representing about 80.1%. Beta-caryophyllene content of the UVCB is about 2.4%
Qualifier:
according to
Guideline:
other: EPI Suite
Version / remarks:
v4.11
Principles of method if other than guideline:
QSAR method
GLP compliance:
not specified
Boiling pt.:
ca. 256.8 °C
Atm. press.:
1 atm
Remarks on result:
other: atm pressure is presumed
Conclusions:
The boiling point of beta caryophene is 256.80°C
Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2012
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:
Data comes from an online compilation using QSAR model. There is no experimental study reference, however data provide from validated model.
No study was conducted on the oil iself, as not relevant for an UVCB. Literature provided data for the seven major components representing about 80.1%. Carvacrol content of the UVCB is about 2.25%
Qualifier:
according to
Guideline:
other: EPI Suite
Version / remarks:
v4.11
Principles of method if other than guideline:
QSAR method
GLP compliance:
not specified
Boiling pt.:
ca. 237.7 °C
Atm. press.:
1 atm
Remarks on result:
other: atm pressure is presumed
Conclusions:
The boiling point of carvacrol is 237.70°C.
Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2012
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:
Data comes from an online compilation using QSAR model. There is no experimental study reference, however data provide from validated model.
No study was conducted on the oil iself, as not relevant for an UVCB. Literature provided data for the seven major components representing about 80.1%. Gamma terpinene content of the UVCB is about 11%
Qualifier:
according to
Guideline:
other: EPI Suite
Version / remarks:
v4.11
Principles of method if other than guideline:
QSAR method
GLP compliance:
not specified
Boiling pt.:
183 °C
Atm. press.:
1 atm
Remarks on result:
other: atm pressure is presumed
Conclusions:
The boiling point of gamma-terpinene is 183.0°C.
Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2017
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:
Data comes from an online compilation using QSAR model. There is no experimental study reference, however data provide from validated model.
No study was conducted on the oil iself, as not relevant for an UVCB. Literature provided data for the seven major components representing about 80.1%. Linalol content of the UVCB is about 4.55%
Qualifier:
according to
Guideline:
other: Haynes, W.M. (ed). CRC Handbook of Chemistry and Physics.95th Edition. CRC Press LLC, Boca Raton : FL 2014-2015, p. 3-338
Principles of method if other than guideline:
QSAR method
GLP compliance:
not specified
Boiling pt.:
ca. 198 °C
Atm. press.:
1 atm
Remarks on result:
other: atm pressure is presumed
Conclusions:
The boiling point of linalol is 198,0°C.
Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2012
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:
Data comes from an online compilation using QSAR model. There is no experimental study reference, however data provide from validated model.
No study was conducted on the oil iself, as not relevant for an UVCB. Literature provided data for the seven major components representing about 80.1%. P-Cymene content of the UVCB is about 18%
Qualifier:
according to
Guideline:
other: EPI Suite
Version / remarks:
v4.11
Principles of method if other than guideline:
QSAR method
GLP compliance:
not specified
Key result
Boiling pt.:
ca. 178.34 °C
Atm. press.:
ca. 1 atm
Remarks on result:
other: atm pressure is presumed
Conclusions:
The boiling point of p cymene is 178.34 °C.
Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2012
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:
Data comes from an online compilation using QSAR model. There is no experimental study reference, however data provide from validated model.
No study was conducted on the oil iself, as not relevant for an UVCB. Literature provided data for the seven major components representing about 80.1%.Thymol content of the UVCB is about 39.2%
Qualifier:
according to
Guideline:
other: EPI Suite
Version / remarks:
v4.11
Principles of method if other than guideline:
QSAR method
GLP compliance:
not specified
Key result
Boiling pt.:
ca. 236.92 °C
Atm. press.:
ca. 1 atm
Remarks on result:
other: atm pressure is presumed
Conclusions:
The boiling point of thymol is 236.92 °C.
Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
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:
Data comes from an online compilation using QSAR model. There is no experimental study reference, however data provide from validated model.
No study was conducted on the oil iself, as not relevant for an UVCB. Literature provided data for the seven major components representing about 80.1%. Borneol content of the UVCB is about 2.7%
Qualifier:
according to
Guideline:
other: [Larranaga, M.D., Lewis, R.J.Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. Johan Wiley&: Sons, Inc. Hoboken, NJ 2016., p.196]
Principles of method if other than guideline:
QSAR method
GLP compliance:
not specified
Boiling pt.:
ca. 212 °C
Atm. press.:
1 atm
Remarks on result:
other: atm pressure is presumed
Conclusions:
The boiling point of borneol is 212.0°C

Description of key information

Literature provided data for the 7 major components representing about 80.1% of the UVCB :

 Consituent Name  CAS Number  Boiling point  Source
 Thymol (at 39.2%)  89-83-8  236.92°C  EPI Suite v4.11
 P-cymene (at 18%)  99-87-6  178.34°C  EPI Suite v4.11
 Gamma-terpinene (at 11%)  99-85-4  183.00°C  EPI Suite v4.11
 Linalol (at 4.55%)  78-70-6  198.00°C  HSDB - toxnet
 Carvacrol (at 2.25%)  499-75-2  237.7°C  EPI Suite v4.11
 Borneol (at 2.7%)  507-70-0  212.00°C  HSDB - toxnet
 Beta-caryophyllene (at 2.4%)  87-44-5  256.80°C  EPI Suite v4.11

Key value for chemical safety assessment

Additional information

No study was conducted on the oil itself, as not relevant for an UVCB.

The boiling point of the test item is estimated between 178.34°C and 256.80°C, according to the components presents in the UVCB substance.

As no CSA is required for the tonnage band of concern, no key value was retained.