Ethylenediamine-N,N'-di(acetic acid)

Henry's Law constant

Link to relevant study record(s)

Reference

Endpoint:

Henry's law constant

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Scientifically acceptable method

Justification for type of information:

QSAR prediction

Principles of method if other than guideline:

SRC HENRYWIN v3.10

GLP compliance:

no

Specific details on test material used for the study:

SMILES : O=C(O)CNCCNCC(=O)O
CHEM : Glycine, N,N'-1,2-ethanediylbis-
MOL FOR: C6 H12 N2 O4
MOL WT : 176.17

H:

0 Pa m³/mol

Temp.:

25 °C

HENRY (v3.20) Program Results:

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

 

      Bond Est : 1.10E-016 atm-m3/mole (1.11E-011 Pa-m3/mole)

      Group Est: Incomplete

 

SMILES : O=C(O)CNCCNCC(=O)O

CHEM  : Glycine, N,N'-1,2-ethanediylbis-

MOL FOR: C6 H12 N2 O4

MOL WT : 176.17

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

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

  CLASS |    BOND CONTRIBUTION DESCRIPTION          | COMMENT | VALUE

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

 HYDROGEN |  8 Hydrogen to Carbon (aliphatic) Bonds  |        | -0.9574

 HYDROGEN |  2 Hydrogen to Oxygen Bonds              |        | 6.4635

 HYDROGEN |  2 Hydrogen to Nitrogen Bonds            |        | 2.5670

 FRAGMENT |  1 C-C                                   |        | 0.1163

 FRAGMENT |  2 C-CO                                  |        | 3.4114

 FRAGMENT |  4 C-N                                   |        | 5.2040

 FRAGMENT |  2 CO-O                                  |        | 0.1429

 FACTOR  |  2 -C(=O)-C-N  group                    |        | -2.6000

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

 RESULT  |   BOND ESTIMATION METHOD for LWAPC VALUE  | TOTAL | 14.348

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

HENRYs LAW CONSTANT at 25 deg C = 1.10E-016 atm-m3/mole

                               = 4.49E-015 unitless

                               = 1.11E-011 Pa-m3/mole

 

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

       |       GROUP CONTRIBUTION DESCRIPTION        |  COMMENT | VALUE

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

       |          2 CH2 (C)(N)                      |           | -0.16

       |          2 CO (C)(O)                       |           | 8.18

       |          2 O-H (CO)                        |           | 2.90

       |          2 N-H (C)(C)                      |           | 8.74

       |             MISSING Value for: CH2 (N)(CO)

       |             MISSING Value for: CH2 (CO)(N)

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

 RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | INCOMPLETE | 19.66

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

 

 

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: 6.769E-015 atm-m3/mole (6.858E-010 Pa-m3/mole)

    VP:  2.92E-008 mm Hg (source: MPBPVP)

    WS:  1E+006 mg/L (source: WSKOWWIN)

Executive summary:

The Henry's law constant from ED2A-H2 was calculated from bond contribution discription using HENRYWIN program (v3.20) is 1.11E-11 Pa/m3/mol.

Based on the calculated Henry's law constant it can be expected that the substance will not evaporate from the water surface into the atmosphere.

Description of key information

From the water surface the test substance will not evaporate into the atmosphere.  

Key value for chemical safety assessment

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

0

at the temperature of:

25 °C

Additional information

Because of the ionic properties of ED2A and its metal complexes, it has similar to EDTA to be assumed that volatilisation from aqueous solution will not occur. For justification of read-across please refer to IUCLID 5, chapter 13.