CAS Number: 139163-16-9
SMILES : O=C1c3c(OC(=C1O)c2ccc(O)c(OCC=C(C)C)c2)cc(O)c(O)c3
CHEM   : 
MOL FOR: C20 H18 O7 
MOL WT : 370.36
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  2.81
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  585.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-015  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.81E-013  (Modified Grain method)
    Subcooled liquid VP: 4.1E-013 mm Hg (25 deg C, Mod-Grain method)
                       : 5.47E-011 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  70.23
       log Kow used: 2.81 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8691 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   9.61E-021  atm-m3/mole  (9.73E-016 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:  9.437E-018 atm-m3/mole  (9.562E-013 Pa-m3/mole)
      VP:   1.36E-015 mm Hg (source: MPBPVP)
      WS:   70.2 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -18.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.216
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3480
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5711  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5698
   Biowin6 (MITI Non-Linear Model):   0.2459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4913
 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):  5.47E-011 Pa (4.1E-013 mm Hg)
  Log Koa (Koawin est  ): 21.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E+004 
       Octanol/air (Koa) model:  4.04E+008 
   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 = 331.9294 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.201 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    53.500000 E-17 cm3/molecule-sec
      Half-Life =     0.021 Days (at 7E11 mol/cm3)
      Half-Life =     30.846 Min
   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    :  1458  L/kg (MCI method)
      Log Koc:  3.164       (MCI method)
      Koc    :  751.5  L/kg (Kow method)
      Log Koc:  2.876       (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 = 0.938 (BCF = 8.661 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.8338 days (HL = 0.01466 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.773 (BCF = 5.935)
   Log BAF Arnot-Gobas method (upper trophic) = 0.773 (BAF = 5.935)
       log Kow used: 2.81 (estimated)
 
 Volatilization from Water:
    Henry LC:  9.61E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.172E+017  hours   (4.885E+015 days)
    Half-Life from Model Lake : 1.279E+018  hours   (5.329E+016 days)
 
 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       2.63e-007       0.309        1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.943           8.1e+003     0          
     Persistence Time: 1.84e+003 hr