Myristica fragrans, ext.

Vapour pressure

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:

other: The vapour pressure of the natural complex substances was calculated from the vapour pressures of the known constituents estimated by the QSAR Mpbpwin v.143.

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

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

Test material information

Constituent 1

Reference substance name:

Myristica fragrans, ext.

EC Number:

282-013-3

EC Name:

Myristica fragrans, ext.

Cas Number:

84082-68-8

Molecular formula:

Unspecified (UVCB)

IUPAC Name:

Nutmeg Oil (Myristica fragrans, ext.)

Details on test material:

- Name of test material (as cited in study report): Nutmeg oil
- Physical state: liquid

Results and discussion

Vapour pressure

Temp.:

25 °C

Vapour pressure:

379.42 Pa

Remarks on result:

other: Initial vapour pressure

Any other information on results incl. tables

Substance	CAS	Nutmeg oil%	Predicted vapour pressure in Pa at 25C
alpha-Pinene	80-56-8	22.2	536
Terpinene-4-ol	562-74-3	8.1	5.7
Sabinene	3387-41-5	15.9	981
Myristicine	607-91-0	8.4	0.861
beta-Phellandrene	555-10-2	2.3	260
alpha-Phellandrene	99-83-2	1.0	255
beta-pinene	127-91-3	14.2	334
γ-terpinene	99-85-4	5.7	153
D-limonene	5989-27-5	3.9	193
Alpha-Terpinene	99-86-5	3.6	222
Beta-Myrcene	123-35-3	2.6	320
Terpinolene	586-62-9	2.2	133
safrole	94-59-7	1.6	8.24
delta-3-carene	13466-78-9	1.2	279
terpineol	7785-53-7	1.2	2.62
isoeugenol	97-54-1	1.1	0.508

The sum of the vapour pressures multiplied by the fractions in the mixture is 361 Pa. To correct for the 4.8% 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 / 0.952.

The vapour pressure of the constituents ranges from 0.508 to 981 Pa.

Applicant's summary and conclusion

Conclusions:

The initial vapour pressure of nutmeg oil is 379 Pa at 25 degrees Celsius.

Executive summary:

The initial vapour pressure of Nutmeg 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 molar fraction of the substance in the NCS was taken as an initial 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 Nutmeg oil was found to be 379.42 Pa at 25 degrees Celsius (based on molar fraction). The vapour pressure of the constituents ranges from 0.508 to 981 Pa.