allaric acid

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

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-011  (Modified Grain method)
    MP  (exp database):  188 dec deg C
    Subcooled liquid VP: 1.25E-009 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):  1e+006
       log Kow used: -2.51 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3300 mg/L (14 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  1e+005 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN
     Water Sol (Exper. database match) =  3.33e+005 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN
     Water Sol (Exper. database match) =  7000 mg/L (27 deg C)
        Exper. Ref:  BEILSTEIN
     Water Sol (Exper. database match) =  3.33e+005 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  3300.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  100000.00
       Exper. Ref:  BEILSTEIN
    Wat Sol (Exper. database match) =  333000.00
       Exper. Ref:  BEILSTEIN
    Wat Sol (Exper. database match) =  7000.00
       Exper. Ref:  BEILSTEIN
    Wat Sol (Exper. database match) =  333000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.802E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.51  (KowWin est)
  Log Kaw used:  -10.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4278
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   4.1039  (days        )
   Biowin4 (Primary Survey Model) :   4.8335  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8912
   Biowin6 (MITI Non-Linear Model):   0.9126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0773
 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):  1.67E-007 Pa (1.25E-009 mm Hg)
  Log Koa (Koawin est  ): 8.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18 
       Octanol/air (Koa) model:  5.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.00476 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.6727 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -2.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.738E+009  hours   (1.141E+008 days)
    Half-Life from Model Lake : 2.987E+010  hours   (1.244E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0313          7.4          1000       
   Water     26.9            55.9         1000       
   Soil      73.1            112          1000       
   Sediment  0.0345          503          0          
     Persistence Time: 123 hr