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EC number: 290-335-0 | CAS number: 90131-24-1 Extractives and their physically modified derivatives such as tinctures, concretes, absolutes, essential oils, oleoresins, terpenes, terpene-free fractions, distillates, residues, etc., obtained from Spilanthes acmella, Compositae.
- 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
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2018-03-12
- 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, 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:
- other:
- Principles of method if other than guideline:
- QSAR estimation
- Specific details on test material used for the study:
- Input:
SMILE notation: CC1(C)CC2C1CCC3(C)OC3CCC2=C - Temp.:
- 25 °C
- Vapour pressure:
- 1.34 Pa
- Remarks on result:
- other: modified Grain method
- Conclusions:
- The Vapour Pressure for the test substance is estimated to be 1.34 Pa at 25°C.
- Executive summary:
Vapour pressure of the test substance was estimated with the QSAR model MPBPWIN from Episuite.
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2018-03-12
- 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, 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:
- other:
- Principles of method if other than guideline:
- QSAR estimation
- Specific details on test material used for the study:
- Input:
SMILE notation: C=C2CCC=C(C)CC[C@@H]1[C@@H]2CC1(C)C
CAS: 87-44-5 - Temp.:
- 25
- Vapour pressure:
- 4.16 Pa
- Remarks on result:
- other: Mean of Antoine and Grain method)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2018-03-12
- 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, 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:
- other:
- Principles of method if other than guideline:
- QSAR estimation
- Specific details on test material used for the study:
- Input: SMILE notation: CC=CC=CCCC=CC(O)=NCC(C)CC
- Temp.:
- 25 °C
- Vapour pressure:
- 0.001 Pa
- Remarks on result:
- other: modified Grain method
- Conclusions:
- The Vapour Pressure for the test substance is estimated to be 0.000921 Pa at 25°C.
- Executive summary:
Vapour pressure of the test substance was estimated with the QSAR model MPBPWIN from Episuite.
- Endpoint:
- vapour pressure
- Type of information:
- not specified
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- Deviations:
- not applicable
- Principles of method if other than guideline:
- no data
- Temp.:
- 25 °C
- Vapour pressure:
- 0 mm Hg
- Conclusions:
- A vapor pressure value of 8.68x10-7 mm Hg at 25 °C is cited for Palmitic acid.
- Executive summary:
The HSDB database provides, as secondary source, some physico-chemical properties.
- Endpoint:
- vapour pressure
- Type of information:
- not specified
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- Deviations:
- not applicable
- Principles of method if other than guideline:
- no data
- Temp.:
- 25 °C
- Vapour pressure:
- 0 mm Hg
- Conclusions:
- A vapor pressure value of 3.8X10-7 mm Hg at 25 °C is cited for Palmitic acid.
- Executive summary:
The HSDB database provides, as secondary source, some physico-chemical properties.
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2018-03-12
- 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, 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:
- other:
- Principles of method if other than guideline:
- QSAR estimation
- Specific details on test material used for the study:
- Input: SMILE notation: CCCCCCCCCCCCCC=C
- Temp.:
- 25 °C
- Vapour pressure:
- 2.31 Pa
- Remarks on result:
- other: Mean of Antoine and Grain method
- Conclusions:
- The Vapour Pressure for the test substance is estimated to be 2.31 Pa at 25°C.
- Executive summary:
Vapour pressure of the test substance was estimated with the QSAR model MPBPWIN from Episuite.
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2018-03-12
- 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, 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
- Specific details on test material used for the study:
- Input:
SMILE notation: CC=CC=CCCC=CC(=O)NCC(C)C
CAS: 25394-57-4 - Temp.:
- 25 °C
- Vapour pressure:
- 0.001 Pa
- Remarks on result:
- other: Modified Grain Method
- Remarks:
- Selected vapour pressure
- Conclusions:
- The Vapour Pressure for the test substance is estimated to be 0.000921Pa at 25°C
- Executive summary:
Vapour pressure of the test substance was estimated with the QSAR model MPBPWIN from Episuite.
- Endpoint:
- vapour pressure
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 26 and 27 June 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- The study was conducted according to an internationally recognised method, and under GLP. The test substance is adequately characterised. Therefore full validation applies.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.4 (Vapour Pressure)
- Version / remarks:
- 2009
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- Version / remarks:
- 2006
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Inspected on 4,5 and 6 July 2016/ Signed on 10 January 2017
- Type of method:
- static method
- Key result
- Temp.:
- 20 °C
- Vapour pressure:
- 398 Pa
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 510 Pa
- Conclusions:
- The vapour pressure of the test item is 398 Pa at 20°C and 510 Pa at 25°C.
- Executive summary:
The vapour pressure of the test substance was measured under GLP according to OECD 104 / EU A4 guideline, static method.Temperature/vapour pressure were used to calculate a regression in a temperature range of 20.1 – 36.1 °C,from which vapour pressure at ambient temperature could be estimated.
From the measured values, the vapour pressure of the test item was calculated as 398 Pa at 20.0 °C and 510 Pa at 25 °C.
These values represent the component with the highest vapour pressure.
Referenceopen allclose all
Experimental Database Structure Match:
Name : (-)-beta-Caryophyllene epoxide
CAS Num : 001139-30-6
Exp MP (deg C): 62-63
Exp BP (deg C): ---
Exp VP (mm Hg): ---
SMILES : CC1(C)CC2C1CCC3(C)OC3CCC2=C
CHEM :
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------ SUMMARY MPBPWIN v1.43 --------------------
Vapor Pressure Estimations (25 deg C):
(Using BP: 263.48 deg C (estimated))
(Using MP: 62.00 deg C (exp database))
VP: 0.00991 mm Hg (Antoine Method)
: 1.32 Pa (Antoine Method)
VP: 0.01 mm Hg (Modified Grain Method)
: 1.34 Pa (Modified Grain Method)
VP: 0.0103 mm Hg (Mackay Method)
: 1.37 Pa (Mackay Method)
Selected VP: 0.01 mm Hg (Modified Grain Method)
: 1.34 Pa (Modified Grain Method)
SMILES : C(=CCCC(C(C(C1(C)C)C2)C1)=C)(C2)C
CHEM : Bicyclo 7.2.0 undec-4-ene, 4,11,11-trimethyl-8-methylene-, 1R-(1R*,4E,9S*) -
MOL FOR: C15 H24
MOL WT : 204.36
------------------------ SUMMARY MPBPWIN v1.43 --------------------
Vapor Pressure Estimations (25 deg C):
(Using BP: 256.80 deg C (estimated))
(MP not used for liquids)
VP: 0.0314 mm Hg (Antoine Method)
: 4.19 Pa (Antoine Method)
VP: 0.0309 mm Hg (Modified Grain Method)
: 4.12 Pa (Modified Grain Method)
VP: 0.0335 mm Hg (Mackay Method)
: 4.46 Pa (Mackay Method)
Selected VP: 0.0312 mm Hg (Mean of Antoine & Grain methods)
: 4.16 Pa (Mean of Antoine & Grain methods)
Experimental Database Structure Match: no data
SMILES : CC=CC=CCCC=CC(O)=NCC(C)CC
MOL FOR: C15 H25 N1 O1
MOL WT : 235.37
------------------------ SUMMARY MPBPWIN v1.43 --------------------
Vapor Pressure Estimations (25 deg C):
(Using BP: 345.74 deg C (estimated))
(MP not used for liquids)
VP: 2.94E-006 mm Hg (Antoine Method)
: 0.000391 Pa (Antoine Method)
VP: 6.91E-006 mm Hg (Modified Grain Method)
: 0.000921 Pa (Modified Grain Method)
VP: 0.00033 mm Hg (Mackay Method)
: 0.0439 Pa (Mackay Method)
Selected VP: 6.91E-006 mm Hg (Modified Grain Method)
: 0.000921 Pa (Modified Grain Method)
Other results founded:
C18, di-unsaturated single component: 10E-3-10E-5 Pa (OECD Agreed Conclusions) (echemportal)
VP (Pa, 25 deg C) : 0,007653 (EPISuite, MPBPVP v1.43, modified Grain method)
VP (Pa, 25 deg C) : 0,0001157 (EPISuite, exp)
Other results founded:
VP (Pa, 25 deg C) : 0,007359 (EPISuite, MPBPVP v1.43, modified Grain method)
VP (Pa, 25 deg C) : 0 Pa at 25°C 1 key study
Echa, echemportal: 0,00011719 (EPISuite, exp)
Experimental Database Structure Match:
Name : 1-PENTADECENE
CAS Num : 013360-61-7
Exp MP (deg C): -2.8
Exp BP (deg C): 268.2
Exp VP (mm Hg): 4.54E-03
(Pa ): 6.05E-001
Exp VP (deg C): 25
Exp VP ref : YAWS,CL (1994B)
SMILES : CCCCCCCCCCCCCC=C
CHEM :
MOL FOR: C15 H30
MOL WT : 210.41
------------------------ SUMMARY MPBPWIN v1.43 --------------------
Vapor Pressure Estimations (25 deg C):
(Using BP: 268.20 deg C (exp database))
(MP not used for liquids)
VP: 0.017 mm Hg (Antoine Method)
: 2.26 Pa (Antoine Method)
VP: 0.0176 mm Hg (Modified Grain Method)
: 2.35 Pa (Modified Grain Method)
VP: 0.0188 mm Hg (Mackay Method)
: 2.51 Pa (Mackay Method)
Selected VP: 0.0173 mm Hg (Mean of Antoine & Grain methods)
: 2.31 Pa (Mean of Antoine & Grain methods)
Experimental Database Structure Match: no data
SMILES : CC=CC=CCCC=CC(=O)NCC(C)C
MOL FOR: C14 H23 N1 O1
MOL WT : 221.35
------------------------ SUMMARY MPBPWIN v1.43 --------------------
Vapor Pressure Estimations (25 deg C):
(Using BP: 364.76 deg C (estimated))
(Using MP: 118.84 deg C (estimated))
VP: 2.63E-006 mm Hg (Antoine Method)
: 0.000351 Pa (Antoine Method)
VP: 6.91E-006 mm Hg (Modified Grain Method)
: 0.000921 Pa (Modified Grain Method)
VP: 1.39E-005 mm Hg (Mackay Method)
: 0.00185 Pa (Mackay Method)
Selected VP: 6.91E-006 mm Hg (Modified Grain Method)
: 0.000921 Pa (Modified Grain Method)
Results:
For each experimental temperature (T), log10(p) was calculated from the mean of measured values. A vapour pressure curve was obtained by plotting log10(p) against (1/T), with p in Pa and T in K.
A linear regression was obtained and the vapour pressure of the substance has been calculated at 20°C or 25°C.
Time (hh:mm) |
Pressure (Pa) |
Temperature (°C) |
11:15 |
366 |
20.1 |
12:08 |
449 |
24.1 |
13:12 |
562 |
28.1 |
14:00 |
688 |
32.1 |
14:55 |
845 |
36.1 |
15:49 |
746 |
32.1 |
16:36 |
644 |
28.1 |
17:21 |
520 |
24.1 |
19:12 |
430 |
20.1 |
Data exploitation
Vapour Pressure* (Pa) |
Corresponding Temperature (°C) |
Temperature (K) |
1/T (K-1) |
Log10(p) |
398 |
20.1 |
293.25 |
3.410E-03 |
2.600 |
484.5 |
24.1 |
297.25 |
3.364E-03 |
2.685 |
603 |
28.1 |
301.25 |
3.320E-03 |
2.780 |
717 |
32.1 |
305.25 |
3.276E-03 |
2.856 |
845 |
36.1 |
309.25 |
3.234E-03 |
2.927 |
*: mean of pressure values for increasing and decreasing temperature if available.
A plot of Log10(p) versus reciprocal temperature (1/T) (with p in Pa and T in K) gave the following statistical data using an unweighted least square treatment.
Slope -1869.7
Intercept 8.9783
R² 0.9982
The results obtained indicate the following vapour pressure relationship:
Log10(p (Pa)) = -1869.7 / T (K) +8.9783
The above equation yields a vapour pressure of 398 Pa at 293.15 K and 510 Pa at 298.15 K.
Description of key information
The vapour pressure of the test item was calculated as 398 Pa at 20.0 °C and 510 Pa at 25 °C (interpolation).
Note that the test item is a natural complex substance (NCS). It is a mixture of several constituents. The result obtained on this kind of substance should be largely influence by small amounts of volatile constituents and these values may not represent the major part of the substance.
Key value for chemical safety assessment
- Vapour pressure:
- 510 Pa
- at the temperature of:
- 25 °C
Additional information
A fully reliable experimental study, conducted according to a recognized OECD/EC method and under GLP, is available. Therefore, it is considered as a key study.
The vapour pressure of the test item was measured as 398 Pa at 20.0 °C and 510 Pa at 25 °C.
Note that the test item is a natural complex substance (NCS). It is a mixture of several constituents.
The result obtained on this kind of substance should be largely influence by small amounts of volatile constituents and these values may not represent the major part of the substance. Therefore the result should be considered with caution when used for subsequent assessment (worst case).
For information, seven constituents are cited in the substance identity profile (SIP) and in the boundary composition (see point 1.2) as representive of the substance.
VP (at 25°C) of each of these five major constituents were reported below. These data come from literature data or QSAR estimation:
- Spilanthol = 0.000921 Pa (valid QSAR estimation),
- E-Caryophyllene-Beta = 4,1597 Pa (valid QSAR estimation),
- Palmitic acid= 5.066236E-5 Pa (literature data),
- Linoleic acid= 0.000115723496 Pa (literature data),
- Homo-spilanthol= 0.0009212 Pa (valid QSAR estimation),
- Pentadecene-1= 2,3064706 Pa (valid QSAR estimation),
- Capryophyllene-Beta Epoxide= 1,33322 Pa (valid QSAR estimation).
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.