15-deoxy-?12,14-PGD2

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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-012  (Modified Grain method)
    Subcooled liquid VP: 4.61E-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):  4.43
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.801E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -11.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9350
   Biowin2 (Non-Linear Model)     :   0.8039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2605  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1271  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6485
   Biowin6 (MITI Non-Linear Model):   0.3585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1656
 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):  6.15E-008 Pa (4.61E-010 mm Hg)
  Log Koa (Koawin est  ): 15.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.8 
       Octanol/air (Koa) model:  2.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.1990 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 268.7990 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.484 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.650 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    47.222500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    54.222500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    34.946 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    30.435 Min (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    :  178.1
      Log Koc:  2.251 

 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: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.548E+009  hours   (2.312E+008 days)
    Half-Life from Model Lake : 6.052E+010  hours   (2.522E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.0109          0.366        1000       
   Water     17.6            208          1000       
   Soil      73.4            416          1000       
   Sediment  9.03            1.87e+003    0          
     Persistence Time: 449 hr