Docosyl methacrylate

Henry's Law constant

Link to relevant study record(s)

Reference

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:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Principles of method if other than guideline:

Calculation using EpWin v4.10 HenryWin v3.20

GLP compliance:

no

Key result

H:

12 000 Pa m³/mol

Temp.:

25 °C

Atm. press.:

1 013 hPa

Remarks on result:

other: Bond method (standard atmospheric pressure assumed)

HENRYWIN (v3.20) Program Results

Bond Est :  1.19E-001 atm-m3/mole  (1.20E+004 Pa-m3/mole)

Group Est:  4.88E-001 atm-m3/mole  (4.95E+004 Pa-m3/mole)

SMILES : O=C(C(C)C)OCCCCCCCCCCCCCCCCCCCCCC

CHEM   : 2-Propenoic acid, 2-methyl-, docosyl ester

MOL FOR: C26 H52 O2

MOL WT : 396.70

HENRYWIN v3.20 Results

CLASS	BOND CONTRIBUTION DESCRIPTION	COMMENT	VALUE
HYDROGEN	52  Hydrogen to Carbon (aliphatic) Bonds		6.2232
FRAGMENT	23  C-C		2.6750
FRAGMENT	1  C-CO		1.7057
FRAGMENT	1  C-O		1.0855
FRAGMENT	1 CO-O		0.0714
RESULT	BOND ESTIMATION METHOD for LWAPC VALUE	TOTAL	0.686

HENRYs LAW CONSTANT at 25 deg C = 1.19E-001 atm-m3/mole

                               = 4.85E+000 unitless

                               = 1.20E+004 Pa-m3/mole

GROUP CONTRIBUTION DESCRIPTION	COMMENT	VALUE
1  CH (C)(C)(CO)	ESTIMATE	0.13
3  CH3 (X)		-1.86
20  CH2 (C)(C)		-3.00
1  CH2 (C)(O)		-0.13
1  CO (C)(O)		4.09
1  O (C)(CO)		-0.53
GROUP ESTIMATION METHOD for LOG GAMMA VALUE	TOTAL	-1.30

HENRYs LAW CONSTANT at 25 deg C

= 4.88E-001 atm-m3/mole

= 2.00E+001 unitless

= 4.95E+004 Pa-m3/mole

For Henry LC Comparison Purposes:

Exper Database:  none available

User-Entered Henry LC:  not entered

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

HLC:  2.284E-001 atm-m3/mole  (2.314E+004 Pa-m3/mole)

VP:   1.76E-007 mm Hg (source: MPBPVP)

WS:   4.02E-007 mg/L (source: WSKOWWIN)

Description of key information

Docosyl methacrylate has a calculated Henry's Law constant of 12000 Pa m³/mol at 25 °C (Bond estimation method, atmospheric pressure assumed to be 1013 hPa).

Key value for chemical safety assessment

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

12 000

at the temperature of:

25 °C

Additional information

QSAR-disclaimer

 

In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met. Furthermore according to Article 25 of the same Regulation testing on vertebrate animals shall be undertaken only as a last resort.

 

According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.

 

For the assessment of docosyl methacrylate (Q)SAR results were used for Henry's Law constant. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment. Therefore, further experimental studies on Henry's Law constant are not provided.