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Henry's Law constant

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Endpoint:
Henry's law constant
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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
Qualifier:
according to
Guideline:
other: REACh Guidance on QSARs R.6
Principles of method if other than guideline:
1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
HENRYWIN v3.20, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See field “Any other information on material and methods”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See field “Any other information on material and methods”

5. APPLICABILITY DOMAIN
See field “Any other information on material and methods”

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.


GLP compliance:
no
H:
0 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: Bond estimation

HENRYWIN (v3.20) Program Results:

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

Group Est: Incomplete

SMILES : O=C(OCCOC(=O)NCCCC)C=C

CHEM :

MOL FOR: C10 H17 N1 O4

MOL WT : 215.25

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

--

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

CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE

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

HYDROGEN | 13 Hydrogen to Carbon (aliphatic) Bonds | | -1.5558

HYDROGEN | 3 Hydrogen to Carbon (olefinic) Bonds | | -0.3014

HYDROGEN | 1 Hydrogen to Nitrogen Bonds | | 1.2835

FRAGMENT | 4 C-C | | 0.4652

FRAGMENT | 1 C-N | | 1.3010

FRAGMENT | 2 C-O | | 2.1709

FRAGMENT | 1 Cd-CO | | 1.9260

FRAGMENT | 2 CO-O | | 0.1429

FRAGMENT | 1 CO-N | | 2.4261

FRAGMENT | 1 Cd=Cd | | 0.0000

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

RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 7.858

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

HENRYs LAW CONSTANT at 25 deg C = 3.39E-010 atm-m3/mole

= 1.39E-008 unitless

= 3.43E-005 Pa-m3/mole

Endpoint:
Henry's law constant
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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
Qualifier:
according to
Guideline:
other: REACh Guidance on QSARs R.6
Principles of method if other than guideline:
1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
HENRYWIN v3.20, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See field “Any other information on material and methods”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See field “Any other information on material and methods”

5. APPLICABILITY DOMAIN
See field “Any other information on material and methods”

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.


GLP compliance:
no
H:
0.1 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: Group estimation

HENRYWIN (v3.20) Program Results:

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

Group Est: Incomplete

SMILES : O=C(OCCOC(=O)NCCCC)C=C

CHEM :

MOL FOR: C10 H17 N1 O4

MOL WT : 215.25

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

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

| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE

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

| 1 CH3 (X) | | -0.62

| 2 CH2 (C)(C) | | -0.30

| 2 CH2 (C)(O) | | -0.26

| 1 CH2 (C)(N) | | -0.08

| 1 Cd-H2 | | -0.41

| 1 CdH (CO) | | 0.28

| 2 O (C)(CO) | | -1.06

| 1 CO (Cd)(O) | ESTIMATE | 4.00

| MISSING Value for: CO (N)(O)

| MISSING Value for: NH (C)(CO)

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

RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | INCOMPLETE | 1.55

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

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 9.933E-007 atm-m3/mole (1.006E-001 Pa-m3/mole)

VP: 0.0175 mm Hg (source: MPBPVP)

Description of key information

3.42E-05 Pa m^3/mole (HENRYWIN v3.20, bond estimation method)

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):
0

Additional information

The Henry´s Law Constant (HLC) was estimated by the HENRYWIN v.3.20 program (EPI Suite v4.11).

The calculated HLC based on the bond estimation was 3.43E-05 Pa m3/mole and 0.1 Pa m3/mole based on the group estimation method. Both results indicate that the substance has no or low potential for volatilization.