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EC number: 201-877-4 | CAS number: 89-04-3
Henry's Law constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- February 03, 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Estimation method using accepted and valid (Q)SAR method.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals - May2008
- Principles of method if other than guideline:
- HENRYWIN estimates the Henry's Law Constant of organic compounds at 25 deg C using the methodology originally described by Hine and Mookerjee (1975). The original methodology was updated and expanded at Syracuse Research Corporation as described in Meylan and Howard (1991). A subsequent update (HENRYWIN version 2) included additional fragment and correction factors. The current HENRYWIN program (version 3) extends the methodology to allow estimation of Henry's law constant over a temperature range (0 to 50 deg C). In addition, version 3 includes an experimental Henry's law constant database of 1829 compounds.
HENRYWIN estimates Henry's Law Constant (HLC) by two separate methods that yield two separate estimates. The first method is the Bond Contribution Method and the second is the Group Contribution Method. The Bond Method is able to estimate many more types of structures than the Group Method because it has a more extensive library of bond contribution values.
HENRYWIN contains a feature that allows the HLC of one compound to be estimated from the known HLC of a second compound. It is accomplished by a modified approach to the bond contribution method (the group method is NOT used). We call this approach the "Experimental Value Adjusted" (EVA) method. - H:
- 0.041 Pa m³/mol
- Temp.:
- 25 °C
- Conclusions:
- A Henry's Law constant of 0.041 Pa m³/mol at 25 deg C was estimated.
- Executive summary:
The Henry's Law constant was estimated using the software HENRYWIN (v3.20). The value of 0.041 Pa m³/mol indicates that the substance is slightly volatile from surface water.
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- November 28, 2014
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Estimation method using accepted and valid (Q)SPR method.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals - May 2008
- Principles of method if other than guideline:
- HENRYWIN estimates the Henry's Law Constant of organic compounds at 25 deg C using the methodology originally described by Hine and Mookerjee (1975). The original methodology was updated and expanded at Syracuse Research Corporation as described in Meylan and Howard (1991). A subsequent update (HENRYWIN version 2) included additional fragment and correction factors. The current HENRYWIN program (version 3) extends the methodology to allow estimation of Henry's law constant over a temperature range (0 to 50 deg C). In addition, version 3 includes an experimental Henry's law constant database of 1829 compounds.
HENRYWIN estimates Henry's Law Constant (HLC) by two separate methods that yield two separate estimates. The first method is the Bond Contribution Method and the second is the Group Contribution Method. The Bond Method is able to estimate many more types of structures than the Group Method because it has a more extensive library of bond contribution values.
HENRYWIN contains a feature that allows the HLC of one compound to be estimated from the known HLC of a second compound. It is accomplished by a modified approach to the bond contribution method (the group method is NOT used). We call this approach the "Experimental Value Adjusted" (EVA) method. - H:
- 0.056 Pa m³/mol
- Temp.:
- 25 °C
- Conclusions:
- A Henry's Law constant of 0.056 Pa m³/mol at 25 deg C was estimated using the bond contribution methodology.
- Executive summary:
A Henry's Law constant of 0.056 Pa m³/mol at 25 deg C was estimated using the bond contribution methodology.
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- November 28, 2014
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Estimation method using accepted and valid (Q)SPR method.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals - May 2008
- Principles of method if other than guideline:
- HENRYWIN estimates the Henry's Law Constant of organic compounds at 25 deg C using the methodology originally described by Hine and Mookerjee (1975). The original methodology was updated and expanded at Syracuse Research Corporation as described in Meylan and Howard (1991). A subsequent update (HENRYWIN version 2) included additional fragment and correction factors. The current HENRYWIN program (version 3) extends the methodology to allow estimation of Henry's law constant over a temperature range (0 to 50 deg C). In addition, version 3 includes an experimental Henry's law constant database of 1829 compounds.
HENRYWIN estimates Henry's Law Constant (HLC) by two separate methods that yield two separate estimates. The first method is the Bond Contribution Method and the second is the Group Contribution Method. The Bond Method is able to estimate many more types of structures than the Group Method because it has a more extensive library of bond contribution values.
HENRYWIN contains a feature that allows the HLC of one compound to be estimated from the known HLC of a second compound. It is accomplished by a modified approach to the bond contribution method (the group method is NOT used). We call this approach the "Experimental Value Adjusted" (EVA) method. - H:
- 0.026 Pa m³/mol
- Temp.:
- 25 °C
- Conclusions:
- A Henry's Law constant of 0.026 Pa m³/mol at 25 deg C was estimated using the group contribution methodology.
- Executive summary:
A Henry's Law constant of 0.026 Pa m³/mol at 25 deg C was estimated using the group contribution methodology.
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- November 28, 2014
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- See the attached justification.
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals
- Principles of method if other than guideline:
- See the justification for type of information.
- H:
- 0.056 Pa m³/mol
- Temp.:
- 25 °C
- Conclusions:
- A Henry's Law constant of 0.056 Pa m³/mol at 25 deg C was estimated using the bond contribution methodology.
- Executive summary:
A Henry's Law constant of 0.056 Pa m³/mol at 25 deg C was estimated using the bond contribution methodology.
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- November 28, 2014
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- See the attached justification.
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals
- Principles of method if other than guideline:
- See the justification for type of information.
- H:
- 0.026 Pa m³/mol
- Temp.:
- 25 °C
- Conclusions:
- A Henry's Law constant of 0.026 Pa m³/mol at 25 deg C was estimated using the group contribution methodology.
- Executive summary:
A Henry's Law constant of 0.026 Pa m³/mol at 25 deg C was estimated using the group contribution methodology.
Referenceopen allclose all
-------------------- HENRYWIN v3.20 Results ----------------------
Compound Being Estimated:
SMILES:O=C(OCCCCCCCC)c1cc(ccc1C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
CHEM:trioctyl benzene-1,2,4-tricarboxylate
MOL FOR: C33 H54 O6
MOL WT : 546.79
CLASS |
BOND CONTRIBUTION DESCRIPTION |
COMMENT |
VALUE |
HYDROGEN |
51 Hydrogen to Carbon (aliphatic) Bonds |
|
-6.1035 |
HYDROGEN |
3 Hydrogen to Carbon (aromatic) Bonds |
|
-0.4629 |
FRAGMENT |
21 C-C |
|
2.4424 |
FRAGMENT |
3 C-O |
|
3.2564 |
FRAGMENT |
6 Car-Car |
|
1.5828 |
FRAGMENT |
3 Car-CO |
|
3.7162 |
FRAGMENT |
3 CO-O |
|
0.2143 |
RESULT |
BOND ESTIMATION METHOD for LWAPC VALUE |
TOTAL |
4.646 |
HENRYs LAW CONSTANT at 25 deg C = 5.53E-007 atm-m3/mole
= 2.26E-005 unitless
= 5.60E-002 Pa-m3/mole
|
GROUP CONTRIBUTION DESCRIPTION |
COMMENT |
VALUE |
|
3 CH3 (X) |
|
-1.86 |
|
18 CH2 (C)(C) |
|
-2.70 |
|
3 CH2 (C)(O) |
|
-0.39 |
|
3 Car-H (Car)(Car) |
|
0.33 |
|
3 Car (Car)(Car)(CO) |
|
-2.52 |
|
3 CO (O)(Car) |
|
13.71 |
|
3 O (C)(CO) |
|
-1.59 |
RESULT |
GROUP ESTIMATION METHOD for LOG GAMMA VALUE |
TOTAL |
4.98 |
HENRYs LAW CONSTANT at 25 deg C = 2.56E-007 atm-m3/mole
= 1.05E-005 unitless
= 2.60E-002 Pa-m3/mole
Bond Est: HLCB= 5.53E-007 atm-m3/mole (5.60E-002Pa-m3/mole)
Group Est: HLCG= 2.56E-007 atm-m3/mole (2.60E-002Pa-m3/mole)
On the basis of the considerations explained in 'Material and methods' section, because the estimated values have the same order of magnitude, the final HLC value will be the average of them:
HLC= (HLCB+ HLCG) / 2= 4.045E-007 atm-m3/mole (0.041 Pa-m3/mole)
-------------------- HENRYWIN v3.20 Results ----------------------
Compound Being Estimated:
SMILES:O=C(OCCCCCCCC)c1cc(ccc1C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
CHEM:trioctyl benzene-1,2,4-tricarboxylate
MOL FOR: C33 H54 O6
MOL WT : 546.79
CLASS |
BOND CONTRIBUTION DESCRIPTION |
COMMENT |
VALUE |
HYDROGEN |
51 Hydrogen to Carbon (aliphatic) Bonds |
|
-6.1035 |
HYDROGEN |
3 Hydrogen to Carbon (aromatic) Bonds |
|
-0.4629 |
FRAGMENT |
21 C-C |
|
2.4424 |
FRAGMENT |
3 C-O |
|
3.2564 |
FRAGMENT |
6 Car-Car |
|
1.5828 |
FRAGMENT |
3 Car-CO |
|
3.7162 |
FRAGMENT |
3 CO-O |
|
0.2143 |
RESULT |
BOND ESTIMATION METHOD for LWAPC VALUE |
TOTAL |
4.646 |
HENRYs LAW CONSTANT at 25 deg C = 5.53E-007 atm-m3/mole
= 2.26E-005 unitless
= 5.60E-002 Pa-m3/mole
-------------------- HENRYWIN v3.20 Results ----------------------
Compound Being Estimated:
SMILES:O=C(OCCCCCCCC)c1cc(ccc1C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
CHEM:trioctyl benzene-1,2,4-tricarboxylate
MOL FOR: C33 H54 O6
MOL WT : 546.79
|
GROUP CONTRIBUTION DESCRIPTION |
COMMENT |
VALUE |
|
3 CH3 (X) |
|
-1.86 |
|
18 CH2 (C)(C) |
|
-2.70 |
|
3 CH2 (C)(O) |
|
-0.39 |
|
3 Car-H (Car)(Car) |
|
0.33 |
|
3 Car (Car)(Car)(CO) |
|
-2.52 |
|
3 CO (O)(Car) |
|
13.71 |
|
3 O (C)(CO) |
|
-1.59 |
RESULT |
GROUP ESTIMATION METHOD for LOG GAMMA VALUE |
TOTAL |
4.98 |
HENRYs LAW CONSTANT at 25 deg C = 2.56E-007 atm-m3/mole
= 1.05E-005 unitless
= 2.60E-002 Pa-m3/mole
-------------------- HENRYWIN v3.20 Results ----------------------
Compound Being Estimated:
SMILES: O=C(OCCCCCCCC)c1cc(ccc1C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
CHEM: trioctyl benzene-1,2,4-tricarboxylate
MOL FOR: C33 H54 O6
MOL WT: 546.79
CLASS |
BOND CONTRIBUTION DESCRIPTION |
COMMENT |
VALUE |
HYDROGEN |
51 Hydrogen to Carbon (aliphatic) Bonds |
|
-6.1035 |
HYDROGEN |
3 Hydrogen to Carbon (aromatic) Bonds |
|
-0.4629 |
FRAGMENT |
21 C-C |
|
2.4424 |
FRAGMENT |
3 C-O |
|
3.2564 |
FRAGMENT |
6 Car-Car |
|
1.5828 |
FRAGMENT |
3 Car-CO |
|
3.7162 |
FRAGMENT |
3 CO-O |
|
0.2143 |
RESULT |
BOND ESTIMATION METHOD for LWAPC VALUE |
TOTAL |
4.646 |
HENRYs LAW CONSTANT at 25 deg C = 5.53E-007 atm-m3/mole
= 2.26E-005 unitless
= 5.60E-002 Pa-m3/mole
-------------------- HENRYWIN v3.20 Results ----------------------
Compound Being Estimated:
SMILES: O=C(OCCCCCCCC)c1cc(ccc1C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
CHEM: trioctyl benzene-1,2,4-tricarboxylate
MOL FOR: C33 H54 O6
MOL WT: 546.79
|
GROUP CONTRIBUTION DESCRIPTION |
COMMENT |
VALUE |
|
3 CH3 (X) |
|
-1.86 |
|
18 CH2 (C)(C) |
|
-2.70 |
|
3 CH2 (C)(O) |
|
-0.39 |
|
3 Car-H (Car)(Car) |
|
0.33 |
|
3 Car (Car)(Car)(CO) |
|
-2.52 |
|
3 CO (O)(Car) |
|
13.71 |
|
3 O (C)(CO) |
|
-1.59 |
RESULT |
GROUP ESTIMATION METHOD for LOG GAMMA VALUE |
TOTAL |
4.98 |
HENRYs LAW CONSTANT at 25 deg C = 2.56E-007 atm-m3/mole
= 1.05E-005 unitless
= 2.60E-002 Pa-m3/mole
Description of key information
Henry's Law constant: 0.410 Pa-m3/mole at 25 deg C.
Key value for chemical safety assessment
- Henry's law constant (H) (in Pa m³/mol):
- 0.41
- at the temperature of:
- 25 °C
Additional information
The Henry's Law constant was estimated using the software HENRYWIN (v3.20). The value of 0.410 Pa m³/mol indicates that the substance is slightly volatile from surface water.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
