9-deoxy-9-methylene Prostaglandin E2

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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-012  (Modified Grain method)
    Subcooled liquid VP: 1.17E-010 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):  0.1199
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.808E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -8.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0793
   Biowin2 (Non-Linear Model)     :   0.9401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4075  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2556  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6121
   Biowin6 (MITI Non-Linear Model):   0.2544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4904
 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):  1.56E-008 Pa (1.17E-010 mm Hg)
  Log Koa (Koawin est  ): 14.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  192 
       Octanol/air (Koa) model:  120 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.5458 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 209.7458 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.660 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.612 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.200001 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    41.200001 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.011 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.668 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  154.3
      Log Koc:  2.188 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.293E+007  hours   (9.555E+005 days)
    Half-Life from Model Lake : 2.502E+008  hours   (1.042E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       0.0527          0.572        1000       
   Water     11              208          1000       
   Soil      40.8            416          1000       
   Sediment  48.2            1.87e+003    0          
     Persistence Time: 503 hr