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Boiling point

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Reference
Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2017 April
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:
Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.
Qualifier:
no guideline followed
Principles of method if other than guideline:
Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.
GLP compliance:
no
Type of method:
other: Calculation
Key result
Boiling pt.:
518.6 °C
Atm. press.:
101.3 kPa
Decomposition:
no
Remarks on result:
other: Estimated

Boiling Point: 518.60 deg C (Adapted Stein and Brown Method)

 

Melting Point: 294.21 deg C (Adapted Joback Method)

Melting Point: 189.15 deg C (Gold and Ogle Method)

Mean Melt Pt : 241.68 deg C (Joback; Gold,Ogle Methods)

 Selected MP: 210.16 deg C (Weighted Value)

 

Vapor Pressure Estimations (25 deg C):

 (Using BP: 518.60 deg C (estimated))

 (Using MP: 210.16 deg C (estimated))

  VP: 8.68E-017 mm Hg (Antoine Method)

   : 1.16E-014 Pa (Antoine Method)

  VP: 5.08E-014 mm Hg (Modified Grain Method)

   : 6.77E-012 Pa (Modified Grain Method)

  VP: 2.9E-010 mm Hg (Mackay Method)

   : 3.87E-008 Pa (Mackay Method)

 Selected VP: 5.08E-014 mm Hg (Modified Grain Method)

       : 6.77E-012 Pa (Modified Grain Method)

 Subcooled liquid VP: 4.7E-012 mm Hg (25 deg C, Mod-Grain method)

           : 6.26E-010 Pa (25 deg C, Mod-Grain method)

 

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

 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE  

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

 Group | 2 | -CH3       |  21.98 |  43.96

 Group | 17 | -CH2-       |  24.22 | 411.74

 Group | 1 | >CH-       |  11.86 |  11.86

 Group | 1 | >C<        |  4.50 |  4.50

 Group | 2 | =CH-       |  27.95 |  55.90

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

 Group | 2 | -OH (primary)   |  88.46 | 176.92

 Group | 1 | -OH (secondary)  |  80.63 |  80.63

  *  |   | Equation Constant |     | 198.18

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

RESULT-uncorr| BOILING POINT in deg Kelvin | 1062.54

RESULT- corr | BOILING POINT in deg Kelvin | 791.76

       | BOILING POINT in deg C    | 518.60

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

 

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

 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE  

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

 Group | 2 | -CH3       |  -5.10 | -10.20

 Group | 17 | -CH2-       |  11.27 | 191.59

 Group | 1 | >CH-       |  12.64 |  12.64

 Group | 1 | >C<        |  46.43 |  46.43

 Group | 2 | =CH-       |  8.73 |  17.46

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

 Group | 2 | -OH (primary)   |  44.45 |  88.90

 Group | 1 | -OH (secondary)  |  44.45 |  44.45

  *  |   | Equation Constant |     | 122.50

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

  RESULT  | MELTING POINT in deg Kelvin | 567.37

       | MELTING POINT in deg C    | 294.21

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

Conclusions:
The boiling point of the test substance was estimated to be 518.60 ˚C using U.S. EPA EPI-Suite MPBPVP v1.43 of EPE-Suite v4.11.

Description of key information

518.60 ˚C (est.)

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
518.6 °C

Additional information

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