CAS Num: 000804-63-7
SMILES : C=CC1(CN2C(C(c3c4c(n(H)(OS(=O)(=O)On5(H)c6ccc(OC)cc6c(C(O)C7N(CC8C=C)
         CCC8C7)cc5)cc3)ccc(c4)OC)O)CC1CC2)
CHEM   : Cinchonan-9-ol, 6 -methoxy-, (8à,9R)-, sulfate (2:1) (salt)
MOL FOR: C40 H50 N4 O8 S1 
MOL WT : 746.93
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  903.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.87E-027  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.32E-024  (Modified Grain method)
    MP  (exp database):  235.2 deg C
    Subcooled liquid VP: 1.82E-024 mm Hg (25 deg C, Mod-Grain method)
                       : 2.43E-022 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0003306
       log Kow used: 5.40 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.05e+004 mg/L (25 deg C)
        Exper. Ref:  SEIDELL,A (1941)
     Water Sol (Exper. database match) =  1430 mg/L (25 deg C)
        Exper. Ref:  SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5105e-006 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  2.934E-023 atm-m3/mole  (2.973E-018 Pa-m3/mole)
      VP:   9.87E-027 mm Hg (source: MPBPVP)
      WS:   0.000331 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5627
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2427  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6072  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6338
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9039
 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):  2.43E-022 Pa (1.82E-024 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+016 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 340.3886 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.624 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      not available (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.393E+007  L/kg (MCI method)
      Log Koc:  7.379       (MCI method)
      Koc    :  1705  L/kg (Kow method)
      Log Koc:  3.232       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.000 (BCF = 10 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9702 days (HL = 0.1071 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.646 (BCF = 44.24)
   Log BAF Arnot-Gobas method (upper trophic) = 1.646 (BAF = 44.25)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-023 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.453E+019  hours   (2.272E+018 days)
    Half-Life from Model Lake : 5.949E+020  hours   (2.479E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.00302         0.708        1000       
   Water     0.712           4.32e+003    1000       
   Soil      39.4            8.64e+003    1000       
   Sediment  59.9            3.89e+004    0          
     Persistence Time: 1.08e+004 hr