1,4-dichlorobutane

Henry's Law constant

Administrative data

Endpoint:

Henry's law constant

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Study period:

2016-06-02

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Data source

Reference

Reference Type:

other: QSAR method

Title:

Unnamed

Year:

2016

Report date:

2016

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

other: (Q)SAR method

Deviations:

no

Test guideline 2

Guideline:

other:

Version / remarks:

Henrywin v3.20 of EPISuite v4.10

Principles of method if other than guideline:

Henrywin v.3.20 of EPISuite v.4.10 (copyright 2000-2008 US EPA)

Test material

Test material information

Constituent 1

Reference substance name:

1,4-dichlorobutane

EC Number:

203-778-1

EC Name:

1,4-dichlorobutane

Cas Number:

110-56-5

Molecular formula:

C4H8Cl2

IUPAC Name:

1,4-dichlorobutane

Details on test material:

- SMILES notation: CLCCCCCL

Specific details on test material used for the study:

SMILES : CLCCCCCL
CHEM : Butane, 1,4-dichloro-
MOL FOR: C4 H8 CL2
MOL WT : 127.01

Results and discussion

Henry's Law constant H

Henry's Law constant H 1

H:

40 Pa m³/mol

Temp.:

25 °C

Henry's Law constant H 2

Key result

H:

49.2 Pa m³/mol

Remarks on result:

other: exper database

Remarks:

(Leighton, DTJR & Calo, JM 1981)

Henry's Law constant H 3

Key result

H:

2 170 Pa m³/mol

Remarks on result:

other: Bond Est.

Henry's Law constant H 4

H:

0.021 atm m³/mol

Remarks on result:

other: Bond Est.

Henry's Law constant H 5

Key result

H:

39.3 Pa m³/mol

Remarks on result:

other: Group Est.

Henry's Law constant H 6

H:

0.004 atm m³/mol

Remarks on result:

other: Group Est.

Any other information on results incl. tables

HENRYWIN (v3.20) Program Results:

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

Bond Est : 2.14E-002 atm-m3/mole (2.17E+003 Pa-m3/mole)

Group Est: 3.88E-004 atm-m3/mole (3.93E+001 Pa-m3/mole)

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

Experimental Database Structure Match:

Name : 1,4-DICHLOROBUTANE

CAS Num : 000110-56-5

Exp HLC : 4.86E-04 atm-m3/mole (49.2 Pa-m3/mole)

Temper : 25 deg C

Exp Ref : LEIGHTON,DTJR & CALO,JM (1981)

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

CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE

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

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

FRAGMENT | 3 C-C | | 0.3489

FRAGMENT | 2 C-CL | | 0.6669

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

RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 0.058

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

HENRYs LAW CONSTANT at 25 deg C = 2.14E-002 atm-m3/mole

= 8.74E-001 unitless

= 2.17E+003 Pa-m3/mole

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

| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE

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

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

| 2 CH2 (C)(CL) | | 2.10

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

RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | TOTAL | 1.80

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

HENRYs LAW CONSTANT at 25 deg C = 3.88E-004 atm-m3/mole

= 1.58E-002 unitless

= 3.93E+001 Pa-m3/mole

For Henry LC Comparison Purposes:

Exper Database: 4.86E-04 atm-m3/mole (4.92E+001 Pa-m3/mole)

User-Entered Henry LC: not entered

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

HLC: 1.074E-003 atm-m3/mole (1.088E+002 Pa-m3/mole)

VP: 2.4 mm Hg (source: MPBPVP)

WS: 373 mg/L (source: WSKOWWIN)

Applicant's summary and conclusion

Conclusions:

The Henrys LAW constant has been calculated to be 2170 Pa m³/mol according to bond estimation method and 39.3 Pa m³/mol according to group estimation method. In the database an experimental Henrys Law constant of 49.2 Pa m³/mol is available.