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Vapour pressure

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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:
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

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)

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:
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)

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)

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:
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

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)

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:
reference to other study
Qualifier:
equivalent or similar to
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

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)

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:
reference to other study
Qualifier:
equivalent or similar to
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

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)

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:
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

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)

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:
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

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)

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:
EU Method A.4 (Vapour Pressure)
Version / remarks:
2009
Deviations:
no
Qualifier:
according to
Guideline:
OECD Guideline 104 (Vapour Pressure Curve)
Version / remarks:
2006
Deviations:
no
GLP compliance:
yes (incl. certificate)
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

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

                   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.

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.

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).