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Environmental fate & pathways

Henry's Law constant

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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

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

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

Any other information on results incl. tables

HENRYWIN (v3.20) Program Results:

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

 

      Bond Est : 3.39E-004 atm-m3/mole (3.44E+001 Pa-m3/mole)

      Group Est: 7.92E-004 atm-m3/mole (8.02E+001 Pa-m3/mole)

 

SMILES : O=C(OCCCC)C(=C)C

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

MOL FOR: C8 H14 O2

MOL WT : 142.20

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

 

Experimental Database Structure Match:

  Name    : METHACRYLIC ACID, N-BUTYL ESTER

 CAS Num : 000097-88-1

 Exp HLC : 4.96E-04 atm-m3/mole (50.3 Pa-m3/mole)

 Temper  : 25 deg C

 Exp Ref : VP/WSOL

 

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

  CLASS |    BOND CONTRIBUTION DESCRIPTION          | COMMENT | VALUE

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

 HYDROGEN | 12 Hydrogen to Carbon (aliphatic) Bonds  |        | -1.4361

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

 FRAGMENT |  3 C-C                                   |        | 0.3489

 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 | 1.858

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

HENRYs LAW CONSTANT at 25 deg C = 3.39E-004 atm-m3/mole

                               = 1.39E-002 unitless

                               = 3.44E+001 Pa-m3/mole

 

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

       |       GROUP CONTRIBUTION DESCRIPTION        |  COMMENT | VALUE

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

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

       |          2 CH3 (X)                         |           | -1.24

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

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

       |          1 Cd-H2                           |           | -0.41

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

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

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

 RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE |   TOTAL  | 1.49

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

HENRYs LAW CONSTANT at 25 deg C = 7.92E-004 atm-m3/mole

                               = 3.24E-002 unitless

                               = 8.02E+001 Pa-m3/mole

 

 

For Henry LC Comparison Purposes:

 Exper Database: 4.96E-04 atm-m3/mole (5.03E+001 Pa-m3/mole)

 User-Entered Henry LC: not entered

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

    HLC: 8.264E-004 atm-m3/mole (8.373E+001 Pa-m3/mole)

    VP:  1.59 mm Hg (source: User-Entered)

    WS:  360 mg/L (source: User-Entered)

 

Applicant's summary and conclusion

Conclusions:
N-BMA has a Henry constant of 34.4 Pa m³/mol and, hence, moderate volatility.
Executive summary:

N-BMA has a Henry constant of 34.4 Pa m³/mol and, hence, moderate volatility.