(~13~C_2_)Vinyl acetate | C213C2H6O2

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Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	Å²
Index of Refraction:	1.39	Molar Refractivity:	22.081 cm³
Molar Volume:	93.138 cm³	Polarizability:	8.753 10^-24cm³
Surface Tension:	23.4820003509521 dyne/cm	Density:	0.924 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.73
    Log Kow (Exper. database match) =  0.73
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  76.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -83.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  119  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -93.2 deg C
    BP  (exp database):  72.5 deg C
    VP  (exp database):  9.02E+01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.025e+004
       log Kow used: 0.73 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2e+004 mg/L (20 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39371 mg/L
    Wat Sol (Exper. database match) =  20000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-003  atm-m3/mole
   Group Method:   3.01E-004  atm-m3/mole
   Exper Database: 5.11E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.456E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (exp database)
  Log Kaw used:  -1.680  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8807
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1491  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9525  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8187
   Biowin6 (MITI Non-Linear Model):   0.9303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7078
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.2E+004 Pa (90.2 mm Hg)
  Log Koa (Koawin est  ): 2.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-010 
       Octanol/air (Koa) model:  6.31E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.01E-009 
       Mackay model           :  2E-008 
       Octanol/air (Koa) model:  5.05E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3422 E-12 cm3/molecule-sec
      Half-Life =     0.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.872 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.45E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.131
      Log Koc:  0.788 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.666E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.157  days   
  Kb Half-Life at pH 7:     141.574  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000511 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       2.01  hours
    Half-Life from Model Lake :      99.73  hours   (4.155 days)

 Removal In Wastewater Treatment:
    Total removal:              19.94  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.49  percent
    Total to Air:               18.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.46            9.17         1000       
   Water     60.2            360          1000       
   Soil      33.2            720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 131 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.73
    Log Kow (Exper. database match) =  0.73
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  76.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -83.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  119  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -93.2 deg C
    BP  (exp database):  72.5 deg C
    VP  (exp database):  9.02E+01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.025e+004
       log Kow used: 0.73 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2e+004 mg/L (20 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39371 mg/L
    Wat Sol (Exper. database match) =  20000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-003  atm-m3/mole
   Group Method:   3.01E-004  atm-m3/mole
   Exper Database: 5.11E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.456E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (exp database)
  Log Kaw used:  -1.680  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8807
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1491  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9525  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8187
   Biowin6 (MITI Non-Linear Model):   0.9303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7078
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.2E+004 Pa (90.2 mm Hg)
  Log Koa (Koawin est  ): 2.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-010 
       Octanol/air (Koa) model:  6.31E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.01E-009 
       Mackay model           :  2E-008 
       Octanol/air (Koa) model:  5.05E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3422 E-12 cm3/molecule-sec
      Half-Life =     0.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.872 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.45E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.131
      Log Koc:  0.788 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.666E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.157  days   
  Kb Half-Life at pH 7:     141.574  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000511 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       2.01  hours
    Half-Life from Model Lake :      99.73  hours   (4.155 days)

 Removal In Wastewater Treatment:
    Total removal:              19.94  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.49  percent
    Total to Air:               18.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.46            9.17         1000       
   Water     60.2            360          1000       
   Soil      33.2            720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 131 hr

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(¹³C₂)Vinyl acetate

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