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Henry's Law constant

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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

-------------------- 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)

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

-------------------- 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

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

-------------------- 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

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

-------------------- 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

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

-------------------- 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

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.

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.