CAS Number: 19121-58-5
SMILES : OC1C(OC8(C(C(OC3CC4=CCC5C9(C(C7C(C9)OC6(C7C)NCC(CC6)(C))(CCC5C4(CC3)C
         )C))OC(C8O)CO)(OC2(C(C(O)C(C(O2)C)O)O))))(OC(C(C1O)O)CO)
CHEM   : Solasonine
MOL FOR: C45 H73 N1 O16 
MOL WT : 884.08
------------------------------ EPI SUMMARY (v4.10) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  1.56
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  1074.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-035  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.31E-033  (Modified Grain method)
    Subcooled liquid VP: 8.88E-032 mm Hg (25 deg C, Mod-Grain method)
                       : 1.18E-029 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.9627
       log Kow used: 1.56 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aliphatic Amines
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.30E-032  atm-m3/mole  (1.31E-027 Pa-m3/mole)
   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:  1.208E-030 atm-m3/mole  (1.224E-025 Pa-m3/mole)
      VP:   1E-030 mm Hg (source: MPBPVP)
      WS:   0.963 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -30.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.835
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0743
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0126  (months      )
   Biowin4 (Primary Survey Model) :   3.2521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3692
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3074
 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):  1.18E-029 Pa (8.88E-032 mm Hg)
  Log Koa (Koawin est  ): 31.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+023 
       Octanol/air (Koa) model:  1.68E+019 
   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 = 375.3670 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.516 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  6.075E+006  L/kg (MCI method)
      Log Koc:  6.784       (MCI method)
      Koc    :  1.938  L/kg (Kow method)
      Log Koc:  0.287       (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 v3.01):
   Log BCF from regression-based method = 0.695 (BCF = 4.957 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.2786 days (HL = 0.5265 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.656 (BCF = 4.527)
   Log BAF Arnot-Gobas method (upper trophic) = 0.656 (BAF = 4.527)
       log Kow used: 1.56 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.3E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.339E+029  hours   (5.58E+027 days)
    Half-Life from Model Lake : 1.461E+030  hours   (6.087E+028 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0057          0.578        1000       
   Water     1.42            1.44e+003    1000       
   Soil      30.2            2.88e+003    1000       
   Sediment  68.3            1.3e+004     0          
     Persistence Time: 4.7e+003 hr