CAS Number: 100595-86-6
SMILES : CC1(C=Cc2c(O1)cc3c(c2O)C(=O)c4c(N3C)c(c(cc4)O)OC)C
CHEM   : 
MOL FOR: C20 H19 N1 O5 
MOL WT : 353.38
------------------------------ EPI SUMMARY (v4.11) --------------------------
 Physical Property Inputs:
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
    Vapor Pressure (mm Hg) :   ------
    Water Solubility (mg/L):   ------
    Henry LC (atm-m3/mole) :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  2.83
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  508.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-012  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.82E-010  (Modified Grain method)
    Subcooled liquid VP: 3.17E-010 mm Hg (25 deg C, Mod-Grain method)
                       : 4.23E-008 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1.741
       log Kow used: 2.83 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025696 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Ethers
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.91E-016  atm-m3/mole  (8.01E-011 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:  7.638E-013 atm-m3/mole  (7.739E-008 Pa-m3/mole)
      VP:   2.86E-012 mm Hg (source: MPBPVP)
      WS:   1.74 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -13.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.320
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6924
   Biowin2 (Non-Linear Model)     :   0.4764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9254  (months      )
   Biowin4 (Primary Survey Model) :   3.1079  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3190
   Biowin6 (MITI Non-Linear Model):   0.0405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1990
 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):  4.23E-008 Pa (3.17E-010 mm Hg)
  Log Koa (Koawin est  ): 16.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71 
       Octanol/air (Koa) model:  5.13E+003 
   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 = 259.7264 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.651 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1113  L/kg (MCI method)
      Log Koc:  3.047       (MCI method)
      Koc    :  1166  L/kg (Kow method)
      Log Koc:  3.067       (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 = 0.952 (BCF = 8.96 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.9613 days (HL = 0.001093 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.622 (BCF = 4.188)
   Log BAF Arnot-Gobas method (upper trophic) = 0.622 (BAF = 4.188)
       log Kow used: 2.83 (estimated)
 
 Volatilization from Water:
    Henry LC:  7.91E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.391E+012  hours   (5.798E+010 days)
    Half-Life from Model Lake : 1.518E+013  hours   (6.325E+011 days)
 
 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       1.53e-005       0.919        1000       
   Water     9.33            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.68            1.3e+004     0          
     Persistence Time: 2.81e+003 hr