Registration Dossier

Environmental fate & pathways

Henry's Law constant

Currently viewing:

Administrative data

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:
other: Accepted calculation method
Guideline:
other: estimated by calculation
Principles of method if other than guideline:
Calculation based on HENRYWIN programme v3.20; Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.00. United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Remarks:
calculation
H:
0 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: C13 (Bond estimation method)
H:
0 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: C15 (Bond estimation method)

1) Atmer 163 (C13)

      Bond Est : 2.58E-009 atm-m3/mole (2.61E-004 Pa-m3/mole)

      Group Est: 1.31E-012 atm-m3/mole (1.33E-007 Pa-m3/mole)

 

SMILES : CCCCCCCCCCCCCN(CCO)(CCO)

MOL FOR: C17 H37 N1 O2

MOL WT : 287.49

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

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

  CLASS |    BOND CONTRIBUTION DESCRIPTION          | COMMENT | VALUE

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

 HYDROGEN | 35 Hydrogen to Carbon (aliphatic) Bonds  |        | -4.1887

 HYDROGEN |  2 Hydrogen to Oxygen Bonds              |        | 6.4635

 FRAGMENT | 14 C-C                                   |        | 1.6283

 FRAGMENT |  3 C-N                                   |        | 3.9030

 FRAGMENT |  2 C-O                                   |        | 2.1709

 FACTOR  |  1 Additional aliphatic alcohol -OH(s)   |        | -3.0000

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

 RESULT  |   BOND ESTIMATION METHOD for LWAPC VALUE  | TOTAL | 6.977

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

HENRYs LAW CONSTANT at 25 deg C = 2.58E-009 atm-m3/mole

                               = 1.05E-007 unitless

                               = 2.61E-004 Pa-m3/mole

 

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

       |       GROUP CONTRIBUTION DESCRIPTION        |  COMMENT | VALUE

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

       |          1 CH3 (X)                         |           | -0.62

       |         11 CH2 (C)(C)                      |           | -1.65

       |          2 CH2 (C)(O)                      |           | -0.26

       |          3 CH2 (C)(N)                      |           | -0.24

       |          2 O-H (C)                         |           | 8.90

       |          1 N (C)(C)(C)                     |           | 4.14

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

 RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE |   TOTAL  | 10.27

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

HENRYs LAW CONSTANT at 25 deg C = 1.31E-012 atm-m3/mole

                               = 5.37E-011 unitless

                               = 1.33E-007 Pa-m3/mole

2) Atmer 163 (C15)

      Bond Est : 4.54E-009 atm-m3/mole (4.61E-004 Pa-m3/mole)

      Group Est: 2.62E-012 atm-m3/mole (2.66E-007 Pa-m3/mole)

 

SMILES : CCCCCCCCCCCCCCCN(CCO)(CCO)

MOL FOR: C19 H41 N1 O2

MOL WT : 315.54

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

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

  CLASS |    BOND CONTRIBUTION DESCRIPTION          | COMMENT | VALUE

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

 HYDROGEN | 39 Hydrogen to Carbon (aliphatic) Bonds  |        | -4.6674

 HYDROGEN |  2 Hydrogen to Oxygen Bonds              |        | 6.4635

 FRAGMENT | 16 C-C                                   |        | 1.8609

 FRAGMENT |  3 C-N                                   |        | 3.9030

 FRAGMENT |  2 C-O                                   |        | 2.1709

 FACTOR  |  1 Additional aliphatic alcohol -OH(s)   |        | -3.0000

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

 RESULT  |   BOND ESTIMATION METHOD for LWAPC VALUE  | TOTAL | 6.731

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

HENRYs LAW CONSTANT at 25 deg C = 4.54E-009 atm-m3/mole

                               = 1.86E-007 unitless

                               = 4.61E-004 Pa-m3/mole

 

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

       |       GROUP CONTRIBUTION DESCRIPTION        |  COMMENT | VALUE

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

       |          1 CH3 (X)                         |           | -0.62

       |         13 CH2 (C)(C)                      |           | -1.95

       |          2 CH2 (C)(O)                      |           | -0.26

       |          3 CH2 (C)(N)                      |           | -0.24

       |          2 O-H (C)                         |           | 8.90

       |          1 N (C)(C)(C)                     |           | 4.14

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

 RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE |   TOTAL  | 9.97

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

HENRYs LAW CONSTANT at 25 deg C = 2.62E-012 atm-m3/mole

                               = 1.07E-010 unitless

                               = 2.66E-007 Pa-m3/mole

Description of key information

Atmer 163 has a low volatility (Henry’s Law constant: 0.000261 - 0.000461 Pa m³/mol).

Key value for chemical safety assessment

Additional information

No experimental result for the determination of the Henry’s Law constant of Atmer 163 (CAS No. 97925-95-6) is available. Therefore, the Henry's Law constant was calculated to be 0.000261 - 0.000461 Pa m³/mol using SMILES notations (HENRYWIN, Episuite, 2010). The estimated values vary between the test material components since the substance is a multi-constituent.

In conclusion, the test substance has only a low volatility and will not evaporate from the water phase to the air.