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Diss Factsheets

Administrative data

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

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2010

Materials and methods

Principles of method if other than guideline:
Calculation using EpWin v4.00 HenryWin v3.20
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
Methacrylic acid, monoester with propane-1,2-diol
EC Number:
248-666-3
EC Name:
Methacrylic acid, monoester with propane-1,2-diol
Cas Number:
27813-02-1
Molecular formula:
C7H12O3
IUPAC Name:
1-hydroxypropan-2-yl 2-methylprop-2-enoate; 2-hydroxypropyl 2-methylprop-2-enoate
Specific details on test material used for the study:
SMILES structure: O=C(OCC(O)C)C(=C)C

Results and discussion

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

Any other information on results incl. tables

HENRYWIN (v3.20) Program Results:

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

 

      Bond Est : 9.34E-009 atm-m3/mole (9.46E-004 Pa-m3/mole)

      Group Est: 1.07E-008 atm-m3/mole (1.08E-003 Pa-m3/mole)

 

SMILES : O=C(OCC(O)C)C(=C)C

CHEM  : 2-Propenoic acid, 2-methyl-, monoester with 1,2-propanediol

MOL FOR: C7 H12 O3

MOL WT : 144.17

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

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

  CLASS |    BOND CONTRIBUTION DESCRIPTION          | COMMENT | VALUE

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

 HYDROGEN |  9 Hydrogen to Carbon (aliphatic) Bonds  |        | -1.0771

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

 HYDROGEN |  1 Hydrogen to Oxygen Bonds              |        | 3.2318

 FRAGMENT |  2 C-C                                   |        | 0.2326

 FRAGMENT |  1 C-Cd                                  |        | 0.0635

 FRAGMENT |  2 C-O                                   |        | 2.1709

 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 | 6.418

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

HENRYs LAW CONSTANT at 25 deg C = 9.34E-009 atm-m3/mole

                               = 3.82E-007 unitless

                               = 9.46E-004 Pa-m3/mole

 

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

       |       GROUP CONTRIBUTION DESCRIPTION        |  COMMENT | VALUE

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

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

       |          2 CH3 (X)                         |           | -1.24

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

       |          1 CH (C)(C)(O)                    |           | 0.12

       |          1 Cd-H2                           |           | -0.41

       |          1 O-H (C)                         |           | 4.45

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

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

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

 RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE |   TOTAL  | 6.36

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

HENRYs LAW CONSTANT at 25 deg C = 1.07E-008 atm-m3/mole

                               = 4.37E-007 unitless

                               = 1.08E-003 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: 1.211E-007 atm-m3/mole (1.227E-002 Pa-m3/mole)

    VP:  0.083 mm Hg (source: User-Entered)

    WS:  1.3E+005 mg/L (source: User-Entered)

Applicant's summary and conclusion

Conclusions:
HPMA has a Henry constant of 0.0009 Pa m³/mol and, hence, very low volatility.
Executive summary:

HPMA has a Henry constant of 0.0009 Pa m³/mol and, hence, very low volatility.