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Vapour pressure

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Reference
Endpoint:
vapour pressure
Type of information:
(Q)SAR
Remarks:
EpiSuite
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:
The substance falls within the applicability domain of the selected (Q)SAR method.
Qualifier:
according to
Guideline:
other: EPI SUITE v 4.11
Version / remarks:
MPBPWIN v1.43
Principles of method if other than guideline:
The vapour pressure was estimated using the MPBPWIN v1.43 program.
GLP compliance:
no
Type of method:
other: estimated by MPBPWIN v1.43
Key result
Temp.:
25 °C
Vapour pressure:
ca. 0 Pa

Experimental Database Structure Match: no data

 

SMILES : Cc1c2c(c(c(c1C)OC(=O)CCC(=O)O)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C

CHEM  :

MOL FOR: C33 H54 O5

MOL WT : 530.80

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

 

 

Boiling Point: 587.45 deg C (Adapted Stein and Brown Method)

 

Melting Point: 349.84 deg C (Adapted Joback Method)

Melting Point: 229.35 deg C (Gold and Ogle Method)

Mean Melt Pt : 289.59 deg C (Joback; Gold,Ogle Methods)

 Selected MP: 253.45 deg C (Weighted Value)

 

Vapor Pressure Estimations (25 deg C):

 (Using BP: 587.45 deg C (estimated))

 (Using MP: 253.45 deg C (estimated))

   VP: 1.49E-016 mm Hg (Antoine Method)

     : 1.99E-014 Pa (Antoine Method)

   VP: 5.08E-013 mm Hg (Modified Grain Method)

     : 6.77E-011 Pa (Modified Grain Method)

   VP: 1.83E-012 mm Hg (Mackay Method)

     : 2.43E-010 Pa (Mackay Method)

 Selected VP: 5.08E-013 mm Hg (Modified Grain Method)

            : 6.77E-011 Pa (Modified Grain Method)

 Subcooled liquid VP: 1.57E-010 mm Hg (25 deg C, Mod-Grain method)

                    : 2.09E-008 Pa (25 deg C, Mod-Grain method)

 

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

 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE 

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

 Group | 8 | -CH3             |  21.98 | 175.84

 Group | 11 | -CH2-            |  24.22 | 266.42

 Group | 3 | >CH-             |  11.86 |  35.58

 Group | 2 | -CH2- (ring)     |  26.44 |  52.88

 Group | 1 | >C<  (ring)     |  11.12 |  11.12

 Group | 1 | -O-  (ring)     |  32.98 |  32.98

 Group | 1 | -COOH (acid)     | 169.83 | 169.83

 Group | 1 | -COO- (ester)    |  78.85 |  78.85

 Group | 6 | -C (aromatic)    |  30.76 | 184.56

  *  |    | Equation Constant |         | 198.18

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

RESULT-uncorr| BOILING POINT in deg Kelvin | 1206.24

RESULT- corr | BOILING POINT in deg Kelvin | 860.61

            | BOILING POINT in deg C      | 587.45

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

 

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

 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE 

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

 Group | 8 | -CH3             |  -5.10 | -40.80

 Group | 11 | -CH2-            |  11.27 | 123.97

 Group | 3 | >CH-             |  12.64 |  37.92

 Group | 2 | -CH2- (ring)     |   7.75 |  15.50

 Group | 1 | >C<  (ring)     |  60.15 |  60.15

 Group | 1 | -O-  (ring)     |  23.05 |  23.05

 Group | 1 | -COOH (acid)     | 155.50 | 155.50

 Group | 1 | -COO- (ester)    |  53.60 |  53.60

 Group | 6 | -C (aromatic)    |  37.02 | 222.12

  *  |    | Equation Constant |         | 122.50

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

  RESULT   | MELTING POINT in deg Kelvin | 773.51

 RESULT-limit| MELTING POINT in deg Kelvin | 623.00

            | MELTING POINT in deg C      | 349.84

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

Conclusions:
Under the study conditions, the vapour pressure of the test substance was established at 6.77E-11 Pa at 25 °C.
Executive summary:

A study was conducted to determine the vapour pressure of the test substance by modelling using EPI SUITE v 4.1 (MPBPWIN v1.43), modiefied Grain method). Under the study conditions, the vapour pressure of the test substance was established at 6.77E-11 Pa at 25 °C (US EPA, 2012).

Description of key information

The vapour pressure was predicted by modelling through EPI SUITE v 4.11(US EPA, 2012).

Key value for chemical safety assessment

Vapour pressure:
0 Pa
at the temperature of:
20 °C

Additional information