Protoanemonin

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) =  -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.462  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  45 @ 1.5 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.49e+005
       log Kow used: -0.11 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+004 mg/L ( deg C)
        Exper. Ref:  MERCK (1989)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17177 mg/L
    Wat Sol (Exper. database match) =  10000.00
       Exper. Ref:  MERCK (1989)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.920E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (KowWin est)
  Log Kaw used:  -1.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8760
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1270  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9381  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7948
   Biowin6 (MITI Non-Linear Model):   0.9099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7138
 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):  56.1 Pa (0.421 mm Hg)
  Log Koa (Koawin est  ): 1.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E-008 
       Octanol/air (Koa) model:  1.51E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-006 
       Mackay model           :  4.28E-006 
       Octanol/air (Koa) model:  1.21E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7000 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.583 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   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    :  11.55
      Log Koc:  1.063 

 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: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.000308 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.864  hours
    Half-Life from Model Lake :      113.4  hours   (4.726 days)

 Removal In Wastewater Treatment:
    Total removal:              14.13  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.57  percent
    Total to Air:               12.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.83            4.48         1000       
   Water     59.3            360          1000       
   Soil      37.7            720          1000       
   Sediment  0.109           3.24e+003    0          
     Persistence Time: 148 hr