5-ethylpyridine-2-ethanol

Henry's Law constant

Administrative data

Endpoint:

Henry's law constant

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Scientifically acceptable calculation method

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: software application

Title:

US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10 . United States Environmental Protection Agency, Washington, DC, USA ; HenryWin v3.20

Author:

U.S. Environmental Protection Agency 1200 Pennsylvania Ave., N.W. (Mail Code 7406M) Washington, DC 20460

Year:

2012

Bibliographic source:

http://www.epa.gov/oppt/exposure/pubs/episuite.htm

Materials and methods

Test guideline

Guideline:

other: REACH guidance on QSARs Chapter R.6 , May 2008

Principles of method if other than guideline:

The calculation of the Henry´s Law Constant of the test material was performed with US-EPA software EPIWIN/HENRYWIN v3.20. The Program uses two different models for this approach: Bond Method and Group Method.

GLP compliance:

no

Remarks:

(not applicable)

Test material

Test material information

Constituent 1

Reference substance name:

5-ethylpyridine-2-ethanol

EC Number:

226-024-3

EC Name:

5-ethylpyridine-2-ethanol

Cas Number:

5223-06-3

Molecular formula:

C9H13NO

IUPAC Name:

2-(5-ethylpyridin-2-yl)ethan-1-ol

Test material form:

not specified

Details on test material:

- Name of test material (as cited in study report) : 2-(5-ethylpyridin-2-yl)ethanol (EPE)
- SMILES : n1c(CCO)ccc(CC)c1

Results and discussion

Henry's Law constant H

Henry's Law constant H 1

H:

0 Pa m³/mol

Temp.:

25 °C

Remarks on result:

other: Bond method estimation

Henry's Law constant H 2

H:

0 Pa m³/mol

Temp.:

25 °C

Remarks on result:

other: Group method estimation

Any other information on results incl. tables

Bond Est : 5.53E-010 atm-m3/mole (5.61E-005 Pa-m3/mole)

Group Est: 2.45E-010 atm-m3/mole (2.48E-005 Pa-m3/mole)

SMILES : n1c(CCO)ccc(CC)c1

CHEM : 2-(5-ethylpyridin-2-yl)ethanol (EPE)

MOL FOR: C9 H13 N1 O1

MOL WT : 151.21

--------------------------- HENRYWIN v3.20 Results --------------------------

Henry LC Temperature Variation:

Slope Source: Alcohol slope analogy

HLC (atm-m3/mole) = exp(-1.1915 - (6000/T)) {T in deg K}

Temp (C) atm-m3/mole unitless Pa-m3/mole

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

0 8.77E-011 3.91E-009 8.89E-006

5 1.3E-010 5.7E-009 1.32E-005

10 1.91E-010 8.2E-009 1.93E-005

15 2.75E-010 1.16E-008 2.79E-005

20 3.93E-010 1.63E-008 3.98E-005

25 5.53E-010 2.26E-008 5.61E-005

30 7.71E-010 3.1E-008 7.81E-005

35 1.06E-009 4.2E-008 0.000108

40 1.45E-009 5.65E-008 0.000147

45 1.96E-009 7.51E-008 0.000199

50 2.63E-009 9.9E-008 0.000266

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

CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE

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

HYDROGEN | 9 Hydrogen to Carbon (aliphatic) Bonds | | -1.0771

HYDROGEN | 3 Hydrogen to Carbon (aromatic) Bonds | | -0.4629

HYDROGEN | 1 Hydrogen to Oxygen Bonds | | 3.2318

FRAGMENT | 2 C-C | | 0.2326

FRAGMENT | 2 C-Car | | 0.3239

FRAGMENT | 1 C-O | | 1.0855

FRAGMENT | 4 Car-Car | | 1.0552

FRAGMENT | 2 Car-Nar | | 3.2564

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

RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 7.645

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

HENRYs LAW CONSTANT at 25 deg C = 5.53E-010 atm-m3/mole

= 2.26E-008 unitless

= 5.61E-005 Pa-m3/mole

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

| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE

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

| 1 CH3 (X) | | -0.62

| 2 CH2 (C)(Car) | | -0.38

| 1 CH2 (C)(O) | | -0.13

| 2 Car-H (Car)(Car) | | 0.22

| 1 Car-H (Car)(Nar) | | 0.11

| 1 Car (C)(Car)(Car) | | 0.70

| 1 Car (Car)(Nar)(C) | | 0.59

| 1 O-H (C) | | 4.45

| 1 Nar (Car)(Car) | | 3.06

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

RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | TOTAL | 8.00

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

HENRYs LAW CONSTANT at 25 deg C = 2.45E-010 atm-m3/mole

= 1.00E-008 unitless

= 2.48E-005 Pa-m3/mole

Applicant's summary and conclusion

Conclusions:

The study report describes a scientifically accepted calculation method for the biodegradability prediction using the US-EPA software HENRYWIN v3.20 .No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.

Executive summary:

The prediction for the distribution between aqueous solution and air for the test substance was determined by the computer program HENRYWIN v3.20 (EPIWIN software) by US-EPA . Henry´s law states that the solubility of a gas in a liquid solution at a constant temperature will be proportional to the partial pressure of the gas which is above the solution (Henry, W., 1803). Sometimes, the term “air/water partition coefficient” refers to the dimensionless Henry´s law constant (HLC) and therefore describes the ration of the equilibrium concentration of a dissolved substance in air and water.

The program calculates the Henry´s Law Constant based on the Bond Method of 5.61 E-005 Pa*m³/mol at an ambient temperature of 25 °C. The Group Method shows a result of 2.48 E-005 Pa*m³/mol at an ambient temperature of 25 °C.