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Diss Factsheets

Administrative data

Endpoint:
Henry's law constant
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method.

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2015

Materials and methods

Principles of method if other than guideline:
Calculation using EpWin v4.10 HenryWin v3.20
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
Icosyl methacrylate
EC Number:
256-220-4
EC Name:
Icosyl methacrylate
Cas Number:
45294-18-6
Molecular formula:
C24H46O2
IUPAC Name:
icosyl 2-methylprop-2-enoate

Results and discussion

Henry's Law constant H
H:
3 200 Pa m³/mol
Temp.:
25 °C
Atm. press.:
1 013 hPa
Remarks on result:
other: Bond method (standard atmospheric pressure assumed)

Any other information on results incl. tables

HENRYWIN (v3.20) Program Results:

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

Bond Est : 3.16E-002 atm-m3/mole (3.20E+003 Pa-m3/mole)

Group Est: 1.99E-001 atm-m3/mole (2.01E+004 Pa-m3/mole)

SMILES : O=C(OCCCCCCCCCCCCCCCCCCCC)C(=C)C

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

MOL FOR: C24 H46 O2

MOL WT : 366.63

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

CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE ----------+---------------------------------------------+---------+----------

HYDROGEN | 44 Hydrogen to Carbon (aliphatic) Bonds              |               | -5.2658

HYDROGEN | 2 Hydrogen to Carbon (olefinic) Bonds                    |              | -0.2010

FRAGMENT | 19 C-C                                                                  |              | 2.2098

FRAGMENT | 1 C-Cd                                                                  |               | 0.0635

FRAGMENT | 1 C-O                                                                 |              | 1.0855

FRAGMENT | 1 Cd-CO                                                               |              | 1.9260

FRAGMENT | 1 CO-O                                                                |               | 0.0714

FRAGMENT | 1 Cd=Cd                                                               |               | 0.0000 --------------+------------------------------------------------+--------------+----------

RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | -0.111 --------------+------------------------------------------------+--------------+----------

HENRYs LAW CONSTANT at 25 deg C = 3.16E-002 atm-m3/mole

= 1.29E+000 unitless

= 3.20E+003 Pa-m3/mole

| GROUP CONTRIBUTION DESCRIPTION                            | COMMENT | VALUE --------------------------------------------------------------------+-------------+--------

| 1 Cd (C)(CO)                                                                              | ESTIMATE | 0.10

| 2 CH3 (X)                                                                                    |                      | -1.24

| 18 CH2 (C)(C)                                                                             |                     | -2.70

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

| 1 Cd-H2                                                                                       |                      | -0.41

| 1 O (C)(CO)                                                                                |                      | -0.53

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

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

| GROUP ESTIMATION METHOD for LOG GAMMA VALUE | TOTAL        | -0.91 ------------------------------------------------+-----------------------+-------- ---------

HENRYs LAW CONSTANT at 25 deg C = 1.99E-001 atm-m3/mole

= 8.13E+000 unitless

= 2.01E+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: 3.305E+001 atm-m3/mole (3.348E+006 Pa-m3/mole)

VP: 0.00045 mm Hg (source: User-Entered)

WS: 6.57E-006 mg/L (source: WSKOWWIN)

Applicant's summary and conclusion

Conclusions:
Eicosyl methacrylate has a calculated Henry's Law constant of 3200 Pa m³/mol at 25 °C (Bond estimation method, atmospheric pressure assumed to be 1013 hPa).
Executive summary:

Eicosyl methacrylate has a calculated Henry's Law constant of 3200 Pa m³/mol at 25 °C (Bond estimation method, atmospheric pressure assumed to be 1013 hPa).