(±)-persenone a

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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.71E-011  (Modified Grain method)
    Subcooled liquid VP: 2.75E-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):  0.06168
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020501 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-010  atm-m3/mole
   Group Method:   1.99E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.034E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -7.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0155
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9386  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9068  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7888
   Biowin6 (MITI Non-Linear Model):   0.7586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0232
 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):  3.67E-007 Pa (2.75E-009 mm Hg)
  Log Koa (Koawin est  ): 14.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18 
       Octanol/air (Koa) model:  41.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.7753 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 233.8153 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.606 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.549 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    41.137501 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.035 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.669 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3094
      Log Koc:  3.491 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.587E-002  L/mol-sec
  Kb Half-Life at pH 8:     121.782  days   
  Kb Half-Life at pH 7:       3.334  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.613 (BCF = 410.2)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.724E+008  hours   (2.385E+007 days)
    Half-Life from Model Lake : 6.245E+009  hours   (2.602E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.00563         0.558        1000       
   Water     5.2             360          1000       
   Soil      43.5            720          1000       
   Sediment  51.3            3.24e+003    0          
     Persistence Time: 1.31e+003 hr