ChemSpider 2D Image | 1,1,1-Trifluoroethane | C2H3F3

1,1,1-Trifluoroethane

  • Molecular FormulaC2H3F3
  • Average mass84.040 Da
  • Monoisotopic mass84.018684 Da
  • ChemSpider ID9484

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,1,1-Trifluorethan [German] [ACD/IUPAC Name]
1,1,1-Trifluoroethane [ACD/IUPAC Name] [Wiki]
1,1,1-Trifluoroéthane [French] [ACD/IUPAC Name]
248-764-6 [EINECS]
420-46-2 [RN]
Ethane, 1,1,1-trifluoro- [ACD/Index Name]
1,1,1-Trifluoroethane (FC-143a)
1,1,1-Trifluoroform
1,1,1-三氟乙烷 [Chinese]
27987-06-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1731552 [DBID]
CCRIS 7696 [DBID]
MFCD00013575 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: -47.6±0.0 °C at 760 mmHg
Vapour Pressure: 8445.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 20.0±3.0 kJ/mol
Flash Point: -101.2±6.4 °C
Index of Refraction: 1.238
Molar Refractivity: 11.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.05
ACD/KOC (pH 5.5): 126.28
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.05
ACD/KOC (pH 7.4): 126.28
Polar Surface Area: 0 Å2
Polarizability: 4.7±0.5 10-24cm3
Surface Tension: 9.1±3.0 dyne/cm
Molar Volume: 77.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -56.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -151.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -111.3 deg C
    BP  (exp database):  -47.5 deg C
    VP  (exp database):  9.54E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  760.9
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2122.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-001  atm-m3/mole
   Group Method:   1.02E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.104E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  1.498  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1871
   Biowin2 (Non-Linear Model)     :   0.0207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5005  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5147
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.27E+006 Pa (9.54E+003 mm Hg)
  Log Koa (Koawin est  ): 0.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E-012 
       Octanol/air (Koa) model:  4.29E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.52E-011 
       Mackay model           :  1.89E-010 
       Octanol/air (Koa) model:  3.43E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0097 E-12 cm3/molecule-sec
      Half-Life =  1107.704 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.37E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.64
      Log Koc:  1.687 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.018E-012  L/mol-sec
  Kb Half-Life at pH 8: 2.157E+010  years  
  Kb Half-Life at pH 7: 2.157E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.639 (BCF = 4.358)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.02 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      0.936  hours   (56.16 min)
    Half-Life from Model Lake :      87.08  hours   (3.628 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.75  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.38  percent
    Total to Air:               99.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       52.1            1.51e+005    1000       
   Water     47.3            900          1000       
   Soil      0.448           1.8e+003     1000       
   Sediment  0.141           8.1e+003     0          
     Persistence Time: 165 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -56.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -151.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -111.3 deg C
    BP  (exp database):  -47.5 deg C
    VP  (exp database):  9.54E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  760.9
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2122.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-001  atm-m3/mole
   Group Method:   1.02E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.104E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  1.498  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1871
   Biowin2 (Non-Linear Model)     :   0.0207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5005  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5147
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.27E+006 Pa (9.54E+003 mm Hg)
  Log Koa (Koawin est  ): 0.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E-012 
       Octanol/air (Koa) model:  4.29E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.52E-011 
       Mackay model           :  1.89E-010 
       Octanol/air (Koa) model:  3.43E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0097 E-12 cm3/molecule-sec
      Half-Life =  1107.704 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.37E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.64
      Log Koc:  1.687 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.018E-012  L/mol-sec
  Kb Half-Life at pH 8: 2.157E+010  years  
  Kb Half-Life at pH 7: 2.157E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.639 (BCF = 4.358)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.02 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      0.936  hours   (56.16 min)
    Half-Life from Model Lake :      87.08  hours   (3.628 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.75  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.38  percent
    Total to Air:               99.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       52.1            1.51e+005    1000       
   Water     47.3            900          1000       
   Soil      0.448           1.8e+003     1000       
   Sediment  0.141           8.1e+003     0          
     Persistence Time: 165 hr




                    

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