(5E)-5-[(3aS,4S,5R,6aS)-5-Hydroxy-4-[(1-hydroxycyclohexyl)ethynyl]hexahydro-2(1H)-pentalenylidene]pentanoic 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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.52E-013  (Modified Grain method)
    Subcooled liquid VP: 6.37E-011 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):  1.929
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.704 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.541E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -10.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6301
   Biowin2 (Non-Linear Model)     :   0.1331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7460  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4533
   Biowin6 (MITI Non-Linear Model):   0.0956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0235
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.49E-009 Pa (6.37E-011 mm Hg)
  Log Koa (Koawin est  ): 15.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  353 
       Octanol/air (Koa) model:  264 
   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 = 144.8788 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.886 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.002998 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.375 Min
   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    :  157.3
      Log Koc:  2.197 

 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: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  8.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.23E+009  hours   (5.125E+007 days)
    Half-Life from Model Lake : 1.342E+010  hours   (5.591E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.0156          0.47         1000       
   Water     14              900          1000       
   Soil      73.1            1.8e+003     1000       
   Sediment  12.9            8.1e+003     0          
     Persistence Time: 1.29e+003 hr