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EC number: 203-972-6 | CAS number: 112-44-7
Henry's Law constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- Henry's law constant
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- supporting study
- Study period:
- 2010-07-19 to 2010-10-20 for vapour pressure; 2009-11-11 to 2010-02-25 for water solubility; 2018-03-07 for HENRYWIN calculation
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Reason / purpose for cross-reference:
- other: Reference to endpoint study record on determination of solubility in water
- Reason / purpose for cross-reference:
- other: Reference to endpoint study record on determination of the vapour pressure
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- a) Estimation from solubility in water and vapour pressure;
b) Estimation using Bond Estimation Method implemented in HENRYWIN v. 3.20 (EPI Suite v. 4.11) - GLP compliance:
- no
- H:
- 53.9 Pa m³/mol
- Temp.:
- 20 °C
- Atm. press.:
- 1 013 hPa
- Remarks on result:
- other: calculated from exp. water solubility, MW and exp. vapour pressure
- Key result
- H:
- 64.3 Pa m³/mol
- Temp.:
- 20 °C
- Atm. press.:
- 1 013 hPa
- Remarks on result:
- other: Estimated based on Bond Estimation Method
- Remarks:
- HENRYWIN v.3.20 (US EPA)
- Conclusions:
- Henry's law constant (from water solubility and vapour pressure) for n-undecanal: 64.3 Pa*m^3/mol at 20°C
- Executive summary:
The Henry's Law constant (HLC) of n-undecanal was calculated using two different approaches:
Estimation of Henry's law constant from water solubility, molecular weight and vapour pressure:
- Water solubility: 12 mg/L at 20 °C according to AQURA (2010). With a molecular weight of 170.30 g/mol, this results in a value of 0.7046 mol/m^3.
- Vapour pressure: 38 Pa at 20 °C (LAUS, 2010)
==>Henry's law constant = VP/WS = 53.9 Pa*m^3/mol at 20°C
Estimation of Henry's law constant based on the Bond Estimation Method implemented in HENRYWIN v3.20 (US EPA EPI Suite v. 4.11; US EPA):
==>Henry´s law constant = 64.3 Pa*m^3/mol at 20°C
==>Henry´s law constant = 38 Pa*m^3/mol at 12°C (interpolated from HENRYWIN estimates dependent on T) used for environmental risk assessment
Conclusion:
The value calculated using the Bond Estimation Method implemented in HENRYWIN v.3.20 is very close to the value calculated from water solubility and vapour pressure. The QSAR derived value is thus corroborated by the value derived from experimental study results. The value for Henry's law constant of 64.3 Pa*m^3/mol at 20°C derived from bond estimation method is taken as the key value for chemical safety assessment. For derivation of PNEC_soil via EPM, the value of 38 Pa*m^3/mol at 12°C (interpolated from HENRYWIN estimates dependent on T) is used for calculation.
Concluding, n-undecanal is of relevant volatility with respect to environmental waters and moist soil.
Reference
Description of key information
n-Undecanal is of relevant volatility with respect to environmental waters and moist soil: HLC = 64.3 Pa*m³/mol, 20 °C.
Key value for chemical safety assessment
- Henry's law constant (H) (in Pa m³/mol):
- 64.3
- at the temperature of:
- 20 °C
Additional information
The Henry's Law constant (HLC) of n-undecanal was calculated using two different approaches:
Estimation of Henry's law constant from water solubility, molecular weight and vapour pressure:
- Water solubility: 12 mg/L at 20 °C according to AQURA (2010). With a molecular weight of 170.30 g/mol, this results in a value of 0.7046 mol/m^3.
- Vapour pressure: 38 Pa at 20 °C (LAUS, 2010)
==>Henry's law constant = VP/WS = 53.9 Pa*m^3/mol at 20°C
Estimation of Henry's law constant based on the Bond Estimation Method implemented in HENRYWIN v3.20 (US EPA EPI Suite v. 4.11; US EPA):
==>Henry´s law constant = 64.3 Pa*m^3/mol at 20°C
==>Henry´s law constant = 38 Pa*m^3/mol at 12°C (interpolated from HENRYWIN estimates dependent on T) used for environmental risk assessment
Conclusion:
The value calculated using the Bond Estimation Method implemented in HENRYWIN v.3.20 is very close to the value calculated from water solubility and vapour pressure. The QSAR derived value is thus corroborated by the value derived from experimental study results. The value for Henry's law constant of 64.3 Pa*m^3/mol at 20°C derived from bond estimation method is taken as the key value for chemical safety assessment. For derivation of PNEC_soil via EPM, the value of 38 Pa*m^3/mol at 12°C (interpolated from HENRYWIN estimates dependent on T) is used for calculation.
Concluding, n-undecanal is of relevant volatility with respect to environmental waters and moist soil.
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