3-Cycloheptyl-5-isobutyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl 3-methylbutanoate

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) =  8.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-014  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  9.395e-006
       log Kow used: 8.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011971 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.522E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.22  (KowWin est)
  Log Kaw used:  -10.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0998
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4473  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6414  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2486
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8956
 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):  1.69E-009 Pa (1.27E-011 mm Hg)
  Log Koa (Koawin est  ): 18.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+003 
       Octanol/air (Koa) model:  1.77E+006 
   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 =  60.7621 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.112 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.302E+006
      Log Koc:  6.115 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.821E-001  L/mol-sec
  Kb Half-Life at pH 8:      44.054  days   
  Kb Half-Life at pH 7:       1.206  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.133 (BCF = 1360)
       log Kow used: 8.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.236E+009  hours   (9.316E+007 days)
    Half-Life from Model Lake : 2.439E+010  hours   (1.016E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.012           4.22         1000       
   Water     0.701           4.32e+003    1000       
   Soil      43.7            8.64e+003    1000       
   Sediment  55.6            3.89e+004    0          
     Persistence Time: 1.17e+004 hr