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EC number: 639-655-8 | CAS number: 8016-38-4
- 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
Vapour pressure
Administrative data
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2018
- Reliability:
- 1 (reliable without restriction)
- 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
- Remarks:
- Neroli Oil is a well-defined NCS (Natural Complex Substance), which is characterized to at least 90%. This parameter varies as the composition of the mixture changes during evaporation. According to the NCS protocol, the "initial" vapour pressure shall be calculated as the sum of the partial pressure of the known constituents.
- Justification for type of information:
- 1. SOFTWARE
Episuite platform (version 4.11)
2. MODEL (incl. version number)
MPBPWIN version 1.43
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
The CAS number database is used to input SMILES notations and chemical names onto the data entry by entering the Chemical Abstract Service (CAS) Registry number for each target substances (see annex I of the attached QPRF).
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QPRF
5. APPLICABILITY DOMAIN
See attached QPRF
6. ADEQUACY OF THE RESULT
See attached QPRF
Cross-reference
- Reason / purpose for cross-reference:
- reference to same study
Data source
Reference
- Reference Type:
- other: QSAR Model
- Title:
- MPBPWIN version 1.43
- Author:
- U.S. Environmental Protection Agency
- Year:
- 2 012
- Bibliographic source:
- US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA.
Materials and methods
- Principles of method if other than guideline:
- This parameter varies as the composition of the NCS changes during evaporation. As the substance is well-defined, the vapour pressure can be calculated as the sum of the partial pressure of the known constituents. The prediction of the vapour pressure of all constituents is made and then the initial vapour pressure of the NCS is calculated.
- GLP compliance:
- no
- Type of method:
- other: calculation method
Test material
- Reference substance name:
- (R)-p-mentha-1,8-diene
- EC Number:
- 227-813-5
- EC Name:
- (R)-p-mentha-1,8-diene
- Cas Number:
- 5989-27-5
- Molecular formula:
- C10H16
- IUPAC Name:
- 4-isopropenyl-1-methylcyclohexene
- Reference substance name:
- Linalool
- EC Number:
- 201-134-4
- EC Name:
- Linalool
- Cas Number:
- 78-70-6
- Molecular formula:
- C10H18O
- IUPAC Name:
- 3,7-dimethylocta-1,6-dien-3-ol
- Reference substance name:
- Pin-2(10)-ene
- EC Number:
- 204-872-5
- EC Name:
- Pin-2(10)-ene
- Cas Number:
- 127-91-3
- Molecular formula:
- C10H16
- IUPAC Name:
- 6,6-dimethyl-2-methylenebicyclo[3.1.1]heptane
- Reference substance name:
- Linalyl acetate
- EC Number:
- 204-116-4
- EC Name:
- Linalyl acetate
- Cas Number:
- 115-95-7
- Molecular formula:
- C12H20O2
- IUPAC Name:
- 1,5-dimethyl-1-vinylhex-4-en-1-yl acetate
- Reference substance name:
- 3,7-dimethylocta-1,3,6-triene
- EC Number:
- 237-641-2
- EC Name:
- 3,7-dimethylocta-1,3,6-triene
- Cas Number:
- 13877-91-3
- Molecular formula:
- C10H16
- IUPAC Name:
- 3,7-dimethylocta-1,3,6-triene
- Reference substance name:
- p-menth-1-en-8-ol
- EC Number:
- 202-680-6
- EC Name:
- p-menth-1-en-8-ol
- Cas Number:
- 98-55-5
- Molecular formula:
- C10H18O
- IUPAC Name:
- p-menth-1-en-8-ol
- Reference substance name:
- 7-methyl-3-methyleneocta-1,6-diene
- EC Number:
- 204-622-5
- EC Name:
- 7-methyl-3-methyleneocta-1,6-diene
- Cas Number:
- 123-35-3
- Molecular formula:
- C10H16
- IUPAC Name:
- 7-methyl-3-methyleneocta-1,6-diene
- Reference substance name:
- Geranyl acetate
- EC Number:
- 203-341-5
- EC Name:
- Geranyl acetate
- Cas Number:
- 105-87-3
- Molecular formula:
- C12H20O2
- IUPAC Name:
- 3,7-dimethylocta-2,6-dien-1-yl acetate
- Reference substance name:
- Geraniol
- EC Number:
- 203-377-1
- EC Name:
- Geraniol
- Cas Number:
- 106-24-1
- Molecular formula:
- C10H18O
- IUPAC Name:
- 3,7-dimethylocta-2,6-dien-1-ol
- Reference substance name:
- 3,7,11-trimethyldodeca-1,6,10-trien-3-ol,mixed isomers
- EC Number:
- 230-597-5
- EC Name:
- 3,7,11-trimethyldodeca-1,6,10-trien-3-ol,mixed isomers
- Cas Number:
- 7212-44-4
- Molecular formula:
- C15H26O
- IUPAC Name:
- 3,7,11-trimethyldodeca-1,6,10-trien-3-ol
- Reference substance name:
- Nerol
- EC Number:
- 203-378-7
- EC Name:
- Nerol
- Cas Number:
- 106-25-2
- Molecular formula:
- C10H18O
- IUPAC Name:
- 3,7-dimethylocta-2,6-dien-1-ol
- Reference substance name:
- Farnesol
- EC Number:
- 225-004-1
- EC Name:
- Farnesol
- Cas Number:
- 4602-84-0
- Molecular formula:
- C15H26O
- IUPAC Name:
- 3,7,11-trimethyldodeca-2,6,10-trien-1-ol
- Reference substance name:
- Neryl acetate
- EC Number:
- 205-459-2
- EC Name:
- Neryl acetate
- Cas Number:
- 141-12-8
- Molecular formula:
- C12H20O2
- IUPAC Name:
- 3,7-dimethylocta-2,6-dien-1-yl acetate
- Reference substance name:
- Pin-2(3)-ene
- EC Number:
- 201-291-9
- EC Name:
- Pin-2(3)-ene
- Cas Number:
- 80-56-8
- Molecular formula:
- C10H16
- IUPAC Name:
- 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
- Reference substance name:
- Thuj-4(10)-ene
- EC Number:
- 222-212-4
- EC Name:
- Thuj-4(10)-ene
- Cas Number:
- 3387-41-5
- Molecular formula:
- C10H16
- IUPAC Name:
- 1-isopropyl-4-methylenebicyclo[3.1.0]hexane
- Reference substance name:
- Indole
- EC Number:
- 204-420-7
- EC Name:
- Indole
- Cas Number:
- 120-72-9
- Molecular formula:
- C8H7N
- IUPAC Name:
- 1H-indole
- Reference substance name:
- Methyl anthranilate
- EC Number:
- 205-132-4
- EC Name:
- Methyl anthranilate
- Cas Number:
- 134-20-3
- Molecular formula:
- C8H9NO2
- IUPAC Name:
- methyl 2-aminobenzoate
- Test material form:
- other: not applicable for in silico study
Constituent 1
Constituent 2
Constituent 3
Constituent 4
Constituent 5
Constituent 6
Constituent 7
Constituent 8
Constituent 9
Constituent 10
Constituent 11
Constituent 12
Constituent 13
Constituent 14
Constituent 15
Constituent 16
Constituent 17
Results and discussion
Vapour pressureopen allclose all
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- ca. 61.3 Pa
- Remarks on result:
- other: Initial Vapour pressure calculated from QSAR predictions of the constituents
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- >= 0.002 - <= 536 Pa
- Remarks on result:
- other: Vapour pressure range of the constituents of the Neroli oil from QSAR predictions
Any other information on results incl. tables
Target Substance |
CAS Number |
Estimated VP (at 25°C) |
d-Limonene |
5898-27-5 |
193 |
Linalool |
78-70-6 |
11,1 |
β-pinene |
127-91-3 |
334 |
Linalyl acétate |
115-95-7 |
17,5 |
Ocimene |
13877-91-3/ 3779-61-1 |
320 |
α-terpineol |
98-55-5 |
2,62 |
Myrcene |
123-35-3 |
320 |
Geranyl acetate |
105-87-3 |
6,17 |
Geraniol |
106-24-1 |
2,12 |
Nerolidol (trans) |
7212-44-4 |
0,0789 |
Nerol |
106-25-2 |
2,12 |
Farnesol (trans trans) |
4602-84-0 |
0,00525 |
Neryl acetate |
141-12-8 |
6,17 |
α-pinene |
80-56-8 |
536 |
Sabinene |
3387-41-5 |
981 |
Indole |
120-72-9 |
1,61 |
Methyl anthranilate |
134-20-3 |
2,63 |
The vapour pressure of the constituents ranges from 0.00525 to 536 Pa at 25°C.
The sum of the partial pressure is 58.22 Pa.
The value is corrected to the 5.01% of unknown constituents: based on the assumption that the average vapour pressure of the unknown constituents is similar to the one of the known constituents, the calculated initial vapor pressure is multiplied by 1/0.9499.
Applicant's summary and conclusion
- Conclusions:
- The initial vapour pressure of Neroli oil is 61.3 Pa at 25°C.
- Executive summary:
Neroli oil is a well-defined NCS containing multiple constituents.
As the vapour pressure varies as the composition of the NCS changes during evaporation, according to the NCS protocol, the vapour pressure for the individual known consituents were predicted (using the MPBPWIN v1.43 QSAR by US-EPA) and the sum of the partial pressure multiplied by the fractions in the NCS was calculated, and then corrected to take into accound the unknown constituents.
The vapour pressure of the constituents of Neroli Oil ranges between 0.00525 and 536 Pa at 25°C, and the initial vapour pressure of Neroli oil is of 61.3 Pa at 25°C.
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.