trans-3-Chlorocrotonic acid

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

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.195  (Modified Grain method)
    MP  (exp database):  61 deg C
    BP  (exp database):  195 deg C
    Subcooled liquid VP: 0.422 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.757e+004
       log Kow used: 1.35 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.9e+004 mg/L (19 deg C)
        Exper. Ref:  BEILSTEIN
     Water Sol (Exper. database match) =  2.99e+004 mg/L (19 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14381 mg/L
    Wat Sol (Exper. database match) =  19000.00
       Exper. Ref:  BEILSTEIN
    Wat Sol (Exper. database match) =  29900.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.760E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -4.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6515
   Biowin2 (Non-Linear Model)     :   0.5218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1242  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9588  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5424
   Biowin6 (MITI Non-Linear Model):   0.3988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8551
 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):  56.3 Pa (0.422 mm Hg)
  Log Koa (Koawin est  ): 6.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E-008 
       Octanol/air (Koa) model:  4.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-006 
       Mackay model           :  4.27E-006 
       Octanol/air (Koa) model:  3.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0432 E-12 cm3/molecule-sec
      Half-Life =     1.519 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.224 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162662 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.423
      Log Koc:  0.534 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1973  hours   (82.2 days)
    Half-Life from Model Lake : 2.161E+004  hours   (900.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.99            30           1000       
   Water     37.4            360          1000       
   Soil      60.5            720          1000       
   Sediment  0.0829          3.24e+003    0          
     Persistence Time: 428 hr