(2S,5S)-5-(Hydroxymethyl)-2-isopropyl-1-methyl-9-octyl-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one

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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.79E-017  (Modified Grain method)
    Subcooled liquid VP: 2.84E-014 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):  0.002168
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.177 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.453E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -14.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9320
   Biowin2 (Non-Linear Model)     :   0.8481
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2848  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0804
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7448
 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):  3.79E-012 Pa (2.84E-014 mm Hg)
  Log Koa (Koawin est  ): 20.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E+005 
       Octanol/air (Koa) model:  9.12E+007 
   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 = 258.1826 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.828 Min
   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    :  4.127E+005
      Log Koc:  5.616 

 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 = 2.118 (BCF = 131.2)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.869E+013  hours   (1.196E+012 days)
    Half-Life from Model Lake :  3.13E+014  hours   (1.304E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.00694         0.994        1000       
   Water     4.38            900          1000       
   Soil      48              1.8e+003     1000       
   Sediment  47.6            8.1e+003     0          
     Persistence Time: 2.77e+003 hr