2-Propenal, 3-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methyl-, (2E)-

Henry's Law constant

Administrative data

Endpoint:

Henry's law constant

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Accepted calculation method, substance within applicability domain

Data source

Reference

Reference 1

Reference Type:

other: EPIWin calculation

Title:

Unnamed

Year:

2014

Report date:

2014

Reference 2

Reference Type:

other: Estimation software

Title:

Estimation Programs Interface Suite for Microsoft Windows, v4.11

Author:

US EPA

Year:

2012

Bibliographic source:

United States Environmental Protection Agency, Washington, DC, USA

Materials and methods

Test guideline

Qualifier:

no guideline followed

Principles of method if other than guideline:

Calculation using HENRYWIN (v3.20) Bond Method

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

51575-62-1

IUPAC Name:

51575-62-1

Constituent 2

Reference substance name:

CC(C(=O))=CC1OCC(C)(C)CO1

IUPAC Name:

CC(C(=O))=CC1OCC(C)(C)CO1

Details on test material:

- Name of test material: 2-Propenal, 3-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methyl-, (2E)-

Results and discussion

Henry's Law constant H

H:

0.006 Pa m³/mol

Temp.:

25 °C

Any other information on results incl. tables

Result table for Bond Contribution Method from HENRYWIN v3.20

CLASS	BOND CONTRIBUTION DESCRIPTION	COMMENT	VALUE
Hydrogen	14 hydrogen to carbon (aliphatic) bonds		-1.6755
Hydrogen	1 hydrogen to carbon (olefinic) bonds		-0.1005
Hydrogen	1 hydrogen to carbonyl (c=o) bonds		1.2103
Fragment	4 c-c		0.4652
Fragment	2 c-cd		0.1269
Fragment	4 c-o		4.3419
Fragment	1 cd-co		1.9260
Fragment	1 cd=cd		0.0000
Factor	* adjacent aliphatic ether function(s)		-0.7000
Result	bond estimation method for lwapc value	total	5.594
Henrys law constant at 25°c			6.22E-08 atm·m³/mole
			2.54E-06 unitless
			6.31E-03 pa·m³/mole

Applicant's summary and conclusion

Executive summary:

QPRF: HENRYWIN v3.20: Bond contribution method

1.	Substance	See “Test material identity”
2.	General information
2.1	Date of QPRF	See “Data Source (Reference)”
2.2	QPRF author and contact details	See “Data Source (Reference)”
3.	Prediction
3.1	Endpoint (OECD Principle 1)	Endpoint	Degree of volatilisation of substances from the aquatic environment
		Dependent variable	Henry’s Law Constant
3.2	Algorithm (OECD Principle 2)	Model or submodel name	HENRYWIN: Bond contribution method
		Model version	v. 3.20
		Reference to QMRF	Henry’s Law constant (HLC) using HENRYWIN v3.2: Estimation Accuracy (QMRF)
		Predicted value (model result)	See “Results and discussion: Henry’s Law constant H”
		Input for prediction	Chemical structure via CAS number or SMILES
		Descriptor values	- Bond contribution values - Correction factors
3.3	Applicability domain (OECD principle 3)	Domains:
		1) Molecular weight (range of test data set: 26.04 to 451.47 g/mol, mean: 144.64 g/mol) (On-Line HENRYWIN User’s Guide, Ch. 7.4 Estimation Domain and Appendix G)	Substance within range (184.24 g/mol)
		2) Maximum number of instances of bond in any of the training set compounds (On-Line HENRYWIN User’s Guide, Appendix D)	Not exceeded
		3) Maximum number of instances of correction factor in any of the training set compounds (On-Line HENRYWIN User’s Guide, Appendix E)	Not exceeded
3.4	The uncertainty of the prediction (OECD principle 4)	According to REACH Guidance Document R.7a, Appendix R.7.1-1 (Nov. 2012), measurement of HLC is not highly accurate, especially for very high or very low HLC values. The bond contribution method regarded by Altschuh et al. (1999) to produce the most reliable results with the exception of organochlorine pesticides. However, for some compounds, the method can yield a Henry's Law constant of 1.0x10^-12atm*m^3/mol or smaller. Numbers which are smaller than this value may be unrealistically low.
3.5	The chemical mechanisms according to the model underpinning the predicted result (OECD principle 5)	The compound is split into a summation of individual bonds which comprise the compound. The summation of these bonds (= bond contribution values) is set equal to LWPAC. Correction factors were developed to correct for polar interactions and other deviations from the regression curve, which are applied to members of some chemical classes.

References:

Altschuh, J.R., Bruggemann, H. Santl, G. Eichinger, and O.G. Piringer.1999. Henry’s law constants for a diverse set of organic chemicals: experimental determination and comparison of estimation methods. Chemosphere 39: 1871-87.

Identified number of bonds and correction factors for the current substance:

HLC Appendix D, Table D-1: Bond Contribution Values Derived by Least-Square Regression Analysis

Bond	Coefficient Value	No. Compounds  in Training Set containing the Bond	Maximum No. of instances of each Bond occurring in any single compound	Comment	No. of instances of each bond found for the current substance
C-H	-0,119677	284	27	Hydrogen bond	14
Car-H	-0,154294	93	12	Hydrogen bond	1
CO-H	1,210289	25	1	Hydrogen bond	1
C-C	0,116304	200	9		4
C-Cd	0,063454	27	3		2
C-O	1,085473	83	4		4
Cd-CO	1.9260	9	1		1
Cd=Cd	0.0000	47	2		1

  

HLC Appendix D, Table D-2: Bond Contribution Values from a Subsequent Regression

Not applicable

 

HLC Appendix D, Table D-3: Additional Bond Contribution Values Used HENRYWIN

Not applicable

 

HLC Appendix E, Table E-1: Bond Correction Factors Derived from the Original Regression

Not applicable

 

HLC Appendix E, Table E-2: Bond Correction Factors Derived from the Second Regression

Not applicable

 

HLC Appendix E, Table E-3: Bond Correction Factors Derived Individually

Not applicable