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Diss Factsheets

Administrative data

Endpoint:
boiling point
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). Boiling point is estimated using an adaption of the Stein and Brown (1994) method which is a group contribution method.

Results and discussion

Boiling point
Key result
Boiling pt.:
311.29 °C
Remarks on result:
other: adaption of the Stein and Brown method

Any other information on results incl. tables

MPBPVP (v1.43) Program Results:

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

Experimental Database Structure Match: no data

 

SMILES : CC(CN(CCO)CCO)O

CHEM  : 1-[bis(2-hydroxyethyl)amino]propan-2-ol

MOL FOR: C7 H17 N1 O3

MOL WT : 163.22

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

 

 

Boiling Point: 311.29 deg C (Adapted Stein and Brown Method)

 

Melting Point:  95.42 deg C (Adapted Joback Method)

Melting Point:  68.10 deg C (Gold and Ogle Method)

Mean Melt Pt :  81.76 deg C (Joback; Gold,Ogle Methods)

Selected MP:  81.76 deg C (Mean Value)

 

Vapor Pressure Estimations (25 deg C):

(Using BP: 311.29 deg C (estimated))

(Using MP: 81.76 deg C (estimated))

VP: 3.36E-006 mm Hg (Antoine Method)

: 0.000448 Pa (Antoine Method)

VP: 5.26E-006 mm Hg (Modified Grain Method)

: 0.000701 Pa (Modified Grain Method)

VP: 0.00056 mm Hg (Mackay Method)

: 0.0747 Pa (Mackay Method)

Selected VP: 5.26E-006 mm Hg (Modified Grain Method)

: 0.000701 Pa (Modified Grain Method)

Subcooled liquid VP: 1.83E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00244 Pa (25 deg C, Mod-Grain method)

 

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

TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE

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

Group | 1 | -CH3             |  21.98 |  21.98

Group | 5 | -CH2-            |  24.22 | 121.10

Group | 1 | >CH-             |  11.86 |  11.86

Group | 1 | >N-              |  25.78 |  25.78

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 | 636.45

RESULT- corr | BOILING POINT in deg Kelvin | 584.45

| BOILING POINT in deg C      | 311.29

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

 

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

TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE

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

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

Group | 5 | -CH2-            |  11.27 |  56.35

Group | 1 | >CH-             |  12.64 |  12.64

Group | 1 | >N-              |  48.84 |  48.84

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 | 368.58

| MELTING POINT in deg C      |  95.42

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Applicant's summary and conclusion