4-phenylbutenone

Vapour pressure

Link to relevant study record(s)

Reference

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:

1. SOFTWARE
EPIWIN v4.1

2. MODEL (incl. version number)

MPBPWIN v1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(=O)C=Cc1ccccc1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to attached QPRF

5. APPLICABILITY DOMAIN
please refer to attached QMRF

Guideline:

other: ECHA Guidance on QSARs R.6

Principles of method if other than guideline:

The vapour pressure was estimated using the MPBPWIN programme (v 1.43) owned by the U.S. Environmental Protection Agency. This program requires just the input of the chemical structure of the desired compound by SMILES notation. The calculation is done by three different methods: Antoine, Modified Grain and Mackay, whereby the Modified Grain method is preferentially utilized.

- Software tool(s) used including version: EPIWIN v4.1
- Model(s) used: MPBPWIN v1.43
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'

GLP compliance:

no

Remarks:

Not applicable.

Type of method:

other: QSAR prediction

Specific details on test material used for the study:

CC(=O)C=Cc1ccccc1

Temp.:

25 °C

Vapour pressure:

1.34 Pa

Remarks on result:

other: Modified Grain Method - most relevant

Temp.:

25 °C

Vapour pressure:

1.33 Pa

Remarks on result:

other: Antoine Method

Temp.:

25 °C

Vapour pressure:

2.33 Pa

Remarks on result:

other: Mackay Method

Experimental Database Structure Match:

 Name     :  METHYL STYRYL KETONE

 CAS Num  :  000122-57-6

 Exp MP (deg C):  41.5

 Exp BP (deg C):  261

 Exp VP (mm Hg):  1.24E-02  (extrapolated)

        (Pa   ):  1.65E+000

 Exp VP (deg C):  25

 Exp VP ref    :  PERRY,RH & GREEN,D (1984)

Experimental Database Structure Match:

 Name     :  4-Phenyl-but-3-en-2-one

 CAS Num  :  001896-62-4

 Exp MP (deg C):  42

 Exp BP (deg C):  262

 Exp VP (mm Hg):  ---

SMILES : CC(=O)C=Cc1ccccc1

CHEM   :

MOL FOR: C10 H10 O1

MOL WT : 146.19

------------------------ SUMMARY MPBPWIN v1.43 --------------------

Boiling Point:  234.42 deg C (Adapted Stein and Brown Method)

Melting Point:    0.57 deg C (Adapted Joback Method)

Melting Point:   23.21 deg C (Gold and Ogle Method)

Mean Melt Pt :   11.89 deg C (Joback; Gold,Ogle Methods)

 Selected MP:   11.89 deg C (Mean Value)

Vapor Pressure Estimations (25 deg C):

 (Using BP: 262.00 deg C (exp database))

 (Using MP: 42.00 deg C (exp database))

   VP:  0.00997 mm Hg (Antoine Method)

     :  1.33 Pa  (Antoine Method)

   VP:  0.01 mm Hg (Modified Grain Method)

     :  1.34 Pa  (Modified Grain Method)

   VP:  0.0175 mm Hg (Mackay Method)

     :  2.33 Pa  (Mackay Method)

 Selected VP:  0.01 mm Hg (Modified Grain Method)

            :  1.34 Pa (Modified Grain Method)

 Subcooled liquid VP:  0.0183 mm Hg (25 deg C, exp database VP )

                    :  2.43 Pa  (25 deg C, exp database VP )

-------+-----+--------------------+----------+---------

TYPE  | NUM |  BOIL DESCRIPTION  |  COEFF   |  VALUE  

-------+-----+--------------------+----------+---------

Group |  1  |  -CH3              |   21.98  |   21.98

Group |  2  |  =CH-              |   27.95  |   55.90

Group |  1  |  >C=O (nonring)    |   71.53  |   71.53

Group |  5  |  CH (aromatic)     |   28.53  |  142.65

Group |  1  |  -C (aromatic)     |   30.76  |   30.76

  *   |     |  Equation Constant |          |  198.18

=============+====================+==========+=========

RESULT-uncorr|  BOILING POINT in deg Kelvin  |  521.00

RESULT- corr |  BOILING POINT in deg Kelvin  |  507.58

            |  BOILING POINT in deg C       |  234.42

-------------------------------------------------------

-------+-----+--------------------+----------+---------

TYPE  | NUM |  MELT DESCRIPTION  |  COEFF   |  VALUE  

-------+-----+--------------------+----------+---------

Group |  1  |  -CH3              |   -5.10  |   -5.10

Group |  2  |  =CH-              |    8.73  |   17.46

Group |  1  |  >C=O (nonring)    |   61.20  |   61.20

Group |  5  |  CH (aromatic)     |    8.13  |   40.65

Group |  1  |  -C (aromatic)     |   37.02  |   37.02

  *   |     |  Equation Constant |          |  122.50

=============+====================+==========+=========

  RESULT    |  MELTING POINT in deg Kelvin  |  273.73

            |  MELTING POINT in deg C       |    0.57

-------------------------------------------------------

Conclusions:

The study report describes a scientifically accepted calculation method for determination of the vapour pressure using the US-EPA software MPBPWIN v1.43. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.

Executive summary:

The vapour pressure of the test substance was determined by the computer program MPBPWIN v1.43 (EPIWIN software) by US-EPA. This program requires just the input of the chemical structure of the desired compound by SMILES notation.The calculation is done by three different methods: Antoine, Modified Grain and Mackay, whereby the Modified Grain method is preferentially utilized. By taking this method into account the substance has a vapour pressure of 1.34 Pa at 25 °C. The subcooled liquid vapour pressure is given as 2.43 Pa with the same conditions.

Description of key information

 The vapour pressure of the test substance was determined by the computer program MPBPWIN v1.43 (EPIWIN software) by US-EPA (Chemservice S.A., 2012). This program requires just the input of the chemical structure of the desired compound by SMILES notation.The calculation is done by three different methods: Antoine, Modified Grain and Mackay, whereby the Modified Grain method is preferentially utilized. By taking this method into account the substance has a vapour pressure of 1.34 Pa at 25 °C. The subcooled liquid vapour pressure is given as 2.43 Pa with the same conditions. 

Key value for chemical safety assessment

Vapour pressure:

1.34 Pa

at the temperature of:

25 °C

Additional information

The key value was determined on a QSAR-based approach with the EPIWIN software MPBPWIN v1.43 by US-EPA (Chemservice S.A., 2012).