ChemSpider 2D Image | 1,1,2-Trichloro-1-fluoroethane | C2H2Cl3F

1,1,2-Trichloro-1-fluoroethane

  • Molecular FormulaC2H2Cl3F
  • Average mass151.395 Da
  • Monoisotopic mass149.920609 Da
  • ChemSpider ID63131

More details:

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

1,1,2-Trichlor-1-fluorethan [German] [ACD/IUPAC Name]
1,1,2-Trichloro-1-fluoroethane [ACD/IUPAC Name]
1,1,2-Trichloro-1-fluoroéthane [French] [ACD/IUPAC Name]
1-Fluoro-1,1,2-trichloroethane
811-95-0 [RN]
Ethane, 1,1,2-trichloro-1-fluoro- [ACD/Index Name]
[811-95-0] [RN]
1,1,2-trichloro-1-fluoro-ethane
1,1,2-Trichloro-1-fluoroethane|1-Fluoro-1,1,2-trichloroethane
1,1,2-trichlorofluoroethane
More...

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

61LFT9Q0HG [DBID]
MFCD00042303 [DBID]
UNII:61LFT9Q0HG [DBID]
UNII-61LFT9Q0HG [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 89.9±8.0 °C at 760 mmHg
Vapour Pressure: 65.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.6±3.0 kJ/mol
Flash Point: 3.4±11.9 °C
Index of Refraction: 1.427
Molar Refractivity: 26.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.18
ACD/KOC (pH 5.5): 445.12
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.18
ACD/KOC (pH 7.4): 445.12
Polar Surface Area: 0 Å2
Polarizability: 10.3±0.5 10-24cm3
Surface Tension: 27.5±3.0 dyne/cm
Molar Volume: 101.2±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  95.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  62.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -140 deg C
    BP  (exp database):  88 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  433.1
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  662.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.50E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.870E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -0.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1574
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1329  (months      )
   Biowin4 (Primary Survey Model) :   3.1740  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3994
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4839
 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):  8E+003 Pa (60 mm Hg)
  Log Koa (Koawin est  ): 3.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.75E-010 
       Octanol/air (Koa) model:  2.94E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-008 
       Mackay model           :  3E-008 
       Octanol/air (Koa) model:  2.36E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0156 E-12 cm3/molecule-sec
      Half-Life =   684.917 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.18E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.977E-004  L/mol-sec
  Kb Half-Life at pH 8:      73.774  years  
  Kb Half-Life at pH 7:     737.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.317 (BCF = 20.76)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.0085 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.34  hours
    Half-Life from Model Lake :      117.8  hours   (4.908 days)

 Removal In Wastewater Treatment:
    Total removal:              77.20  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:               75.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       40              1.64e+004    1000       
   Water     40.2            1.44e+003    1000       
   Soil      19.4            2.88e+003    1000       
   Sediment  0.435           1.3e+004     0          
     Persistence Time: 214 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  95.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  62.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -140 deg C
    BP  (exp database):  88 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  433.1
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  662.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.50E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.870E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -0.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1574
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1329  (months      )
   Biowin4 (Primary Survey Model) :   3.1740  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3994
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4839
 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):  8E+003 Pa (60 mm Hg)
  Log Koa (Koawin est  ): 3.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.75E-010 
       Octanol/air (Koa) model:  2.94E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-008 
       Mackay model           :  3E-008 
       Octanol/air (Koa) model:  2.36E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0156 E-12 cm3/molecule-sec
      Half-Life =   684.917 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.18E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.977E-004  L/mol-sec
  Kb Half-Life at pH 8:      73.774  years  
  Kb Half-Life at pH 7:     737.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.317 (BCF = 20.76)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.0085 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.34  hours
    Half-Life from Model Lake :      117.8  hours   (4.908 days)

 Removal In Wastewater Treatment:
    Total removal:              77.20  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:               75.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       40              1.64e+004    1000       
   Water     40.2            1.44e+003    1000       
   Soil      19.4            2.88e+003    1000       
   Sediment  0.435           1.3e+004     0          
     Persistence Time: 214 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  95.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  62.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -140 deg C
    BP  (exp database):  88 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  433.1
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  662.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.50E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.870E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -0.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1574
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1329  (months      )
   Biowin4 (Primary Survey Model) :   3.1740  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3994
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4839
 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):  8E+003 Pa (60 mm Hg)
  Log Koa (Koawin est  ): 3.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.75E-010 
       Octanol/air (Koa) model:  2.94E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-008 
       Mackay model           :  3E-008 
       Octanol/air (Koa) model:  2.36E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0156 E-12 cm3/molecule-sec
      Half-Life =   684.917 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.18E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.977E-004  L/mol-sec
  Kb Half-Life at pH 8:      73.774  years  
  Kb Half-Life at pH 7:     737.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.317 (BCF = 20.76)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.0085 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.34  hours
    Half-Life from Model Lake :      117.8  hours   (4.908 days)

 Removal In Wastewater Treatment:
    Total removal:              77.20  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:               75.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       40              1.64e+004    1000       
   Water     40.2            1.44e+003    1000       
   Soil      19.4            2.88e+003    1000       
   Sediment  0.435           1.3e+004     0          
     Persistence Time: 214 hr

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