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Administrative data

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
other information
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

Data source

Reference
Reference Type:
other: QSAR-tool
Title:
Estimation Program Interface EPI Suite (TM) v4.11: MPBPWIN (TM) v1.43
Author:
United States Environmental Protection Agency, Washington, DC, USA.
Bibliographic source:
http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm

Materials and methods

Principles of method if other than guideline:
MPBPWIN™ is the estimation module in EPI Suite™ that predicts melting point (MP), boiling point (BP) and vapor pressure (VP). Vapor pressure is estimated use three different methods: (1) Antoine, (2) Modified Grain method, and (3) the Mackay method.

Results and discussion

Vapour pressureopen allclose all
Key result
Test no.:
#1
Temp.:
25 °C
Vapour pressure:
0.011 Pa
Remarks on result:
other: Antoine Method
Key result
Test no.:
#2
Temp.:
25 °C
Vapour pressure:
0.017 Pa
Remarks on result:
other: Modified Grain Method
Key result
Test no.:
#3
Temp.:
25 °C
Vapour pressure:
0.031 Pa
Remarks on result:
other: Mackay Method

Any other information on results incl. tables

MPBPVP (v1.43) Program Results:

===============================

Experimental Database Structure Match:

Name    : BENZENESULFONIC ACID HYDRAZIDE

CAS Num : 000080-17-1

Exp MP (deg C): 102

Exp BP (deg C): ---

Exp VP (mm Hg): ---

 

SMILES : c1ccc(cc1)S(=O)(=O)NN

CHEM  : Benzenesulphonohydrazide

MOL FOR: C6 H8 N2 O2 S1

MOL WT : 172.20

------------------------ SUMMARY MPBVP v1.43 --------------------

 

 

Boiling Point: 319.21 deg C (Adapted Stein and Brown Method)

 

Melting Point: 196.56 deg C (Adapted Joback Method)

Melting Point:  72.72 deg C (Gold and Ogle Method)

Mean Melt Pt : 134.64 deg C (Joback; Gold,Ogle Methods)

Selected MP: 103.68 deg C (Weighted Value)

 

Vapor Pressure Estimations (25 deg C):

(Using BP: 319.21 deg C (estimated))

(Using MP: 102.00 deg C (user entered))

VP: 8.18E-005 mm Hg (Antoine Method)

: 0.0109 Pa (Antoine Method)

VP: 0.000124 mm Hg (Modified Grain Method)

: 0.0166 Pa (Modified Grain Method)

VP: 0.000233 mm Hg (Mackay Method)

: 0.0311 Pa (Mackay Method)

Selected VP: 0.000124 mm Hg (Modified Grain Method)

: 0.0166 Pa (Modified Grain Method)

Subcooled liquid VP: 0.0007 mm Hg (25 deg C, Mod-Grain method)

: 0.0933 Pa (25 deg C, Mod-Grain method)

 

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

TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE

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

Group | 1 | -NH2             |  61.98 |  61.98

Group | 1 | >NH (nonring)    |  45.28 |  45.28

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

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

Group | 1 | >S(=O)(=O)       | 171.58 | 171.58

*  |    | Equation Constant |         | 198.18

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

RESULT-uncorr| BOILING POINT in deg Kelvin | 650.43

RESULT- corr | BOILING POINT in deg Kelvin | 592.37

| BOILING POINT in deg C      | 319.21

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

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

TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE

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

Group | 1 | -NH2             |  66.89 |  66.89

Group | 1 | >NH (nonring)    |  52.66 |  52.66

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

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

Group | 1 | >S(=O)(=O)       | 150.00 | 150.00

*  |    | Equation Constant |         | 122.50

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

RESULT   | MELTING POINT in deg Kelvin | 469.72

| MELTING POINT in deg C      | 196.56

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

Applicant's summary and conclusion