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Physical & Chemical properties

Vapour pressure

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Administrative data

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
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
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Cross-reference
Reason / purpose for cross-reference:
reference to same study

Data source

Reference
Reference Type:
other: QSAR model
Title:
MPBWIN v1.43
Author:
U.S. Environmental Protection Agency
Year:
2008
Bibliographic source:
US EPA. 2009. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.00. United States Environmental Protection Agency, Washington, DC, USA

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: NCS Protocol
Deviations:
no
Principles of method if other than guideline:
This parameter varies as the composition of the mixture changes during evaporation. For Type 1 NCSs with known constituents the “initial” vapour pressure can be calculated as the sum of the partial pressure of the known constituents. Also a range of the vapour pressure can be given. Therefore, the first approach will be a calculation of the vapour pressure based on constituents. The “initial” vapour pressure is calculated as the sum of the partial pressure of the constituents (based on molecular fraction).
GLP compliance:
no
Type of method:
other: Calculation by estimation

Test material

Constituent 1
Reference substance name:
Cinnamomum zeylanicum, ext.
EC Number:
283-479-0
EC Name:
Cinnamomum zeylanicum, ext.
Cas Number:
84649-98-9
Molecular formula:
Not Applicable due to UVCB
IUPAC Name:
(1S,5R)-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene; (2S,6S,8S)-1,3-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.0²,⁷]dec-3-ene; (2S,6S,8S)-1-methyl-3-methylidene-8-(propan-2-yl)tricyclo[4.4.0.0²,⁷]decane; 1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene; 2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane; 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene; 2-methylbuta-1,3-diene; 3,7,7-trimethylbicyclo[4.1.0]hept-3-ene; 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane; 7-methyl-3-methylideneocta-1,6-diene
Constituent 2
Reference substance name:
Cinnamon leaf oil
IUPAC Name:
Cinnamon leaf oil
Details on test material:
- Name of test material (as cited in study report): Cinnamon leaf oil
- Physical state: liquid

Results and discussion

Vapour pressure
Temp.:
25 °C
Vapour pressure:
10.51 Pa
Remarks on result:
other: Initial vapour pressure

Any other information on results incl. tables

Substance

CAS

Cinnamon leaf oil %

Predicted vapour pressure in Pa at 25C

Eugenol

97-53-0

75.3

1.02

Eugenyl Acetate

93-28-7

3.3

0.634

Benzyl benzoate

120-51-4

3.1

0.0741

B-caryophyllene

87-44-5

3.7

4.16

alpha-Pinene

80-56-8

1.2

536

alpha-Phellandrene

99-83-2

1.3

255

Linalool

78-70-6

2.4

11.1

safrole

94-59-7

0.9

8.24

Cinnamic aldehyde

104-55-2

1.3

4.49

Cinnamyl acetate

103-54-8

1.9

1.62

The sum of the vapour pressures multiplied by the fractions in the mixture is 9.93 Pa. To correct for the 5.53% unknown constituents (assuming the average vapour pressure for the unknown constituents is similar to tha average vapour pressure of the known constituents), this number is multiplied by 1 / 0.947.

The vapour pressure of constituents ranges from 0.0741 to 536 Pa.

Applicant's summary and conclusion

Conclusions:
The initial vapour pressure of cinnamon leaf oil is 10.5 Pa at 25 degrees Celsius.
Executive summary:

The initial vapour pressure of cinnamon leaf oil was estimated by calculation. Vapour pressures for the known constituents were estimated using the QSAR MPBPWIN v 1.43. The sum of the vapour pressures multiplied by the molecular fraction of the substance in the NCS was taken as an inial estimate for the vapour pressure of the mixture. The number obtained was then corrected for the unknown constituents (assuming the average vapour pressure for the unknown constituents is similar to the average vapour pressure of the known constituents).

The initial vapour pressure of cinnamon leaf oil was calculated to be 10.51 Pa at 25 degrees Celsius. The vapour pressure of constituents ranges from 0.0741 to 536 Pa.

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