CAS Number: 548-76-5
SMILES : c12OC=C(c3cc(O)c(OC)c(OC)c3)C(=O)c1c(O)c(OC)c(O)c2
CHEM   : 
MOL FOR: C18 H16 O8 
MOL WT : 360.32
------------------------------ 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) =  2.06
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  535.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-012  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.5E-010  (Modified Grain method)
    MP  (exp database):  185 deg C
    Subcooled liquid VP: 5.26E-011 mm Hg (25 deg C, Mod-Grain method)
                       : 7.02E-009 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  93.68
       log Kow used: 2.06 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.237 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.06E-020  atm-m3/mole  (1.07E-015 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:  5.668E-015 atm-m3/mole  (5.743E-010 Pa-m3/mole)
      VP:   1.12E-012 mm Hg (source: MPBPVP)
      WS:   93.7 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -18.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.423
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4579
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3171  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7636
   Biowin6 (MITI Non-Linear Model):   0.5400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7999
 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):  7.01E-009 Pa (5.26E-011 mm Hg)
  Log Koa (Koawin est  ): 20.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  428 
       Octanol/air (Koa) model:  6.5E+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 = 233.3238 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 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    :  1.986E+004  L/kg (MCI method)
      Log Koc:  4.298       (MCI method)
      Koc    :  745.6  L/kg (Kow method)
      Log Koc:  2.873       (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 = 0.440 (BCF = 2.754 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.4289 days (HL = 0.003725 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.430 (BCF = 2.693)
   Log BAF Arnot-Gobas method (upper trophic) = 0.430 (BAF = 2.693)
       log Kow used: 2.06 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.06E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.048E+017  hours   (4.369E+015 days)
    Half-Life from Model Lake : 1.144E+018  hours   (4.766E+016 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       5.41e-010       0.775        1000       
   Water     9.44            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  10.8            8.1e+003     0          
     Persistence Time: 2.06e+003 hr