CAS Number: 151171-29-8
SMILES : CC(=CCc1c(cc(c2c1OC(CC2(=O))c3c(cc(cc3OC)OC)OC)O)OC)C
CHEM   : 
MOL FOR: C24 H28 O7 
MOL WT : 428.49
------------------------------ 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) =  6.25
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  543.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-012  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.68E-010  (Modified Grain method)
    Subcooled liquid VP: 2.19E-010 mm Hg (25 deg C, Mod-Grain method)
                       : 2.92E-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):  0.03559
       log Kow used: 6.25 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40626 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Phenols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.18E-013  atm-m3/mole  (1.19E-008 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:  1.996E-011 atm-m3/mole  (2.022E-006 Pa-m3/mole)
      VP:   1.26E-012 mm Hg (source: MPBPVP)
      WS:   0.0356 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -11.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.567
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3804
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9207  (months      )
   Biowin4 (Primary Survey Model) :   3.5641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5831
   Biowin6 (MITI Non-Linear Model):   0.2633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3690
 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):  2.92E-008 Pa (2.19E-010 mm Hg)
  Log Koa (Koawin est  ): 17.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  9.06E+004 
   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 = 338.5786 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.745 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 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    :  5.626E+005  L/kg (MCI method)
      Log Koc:  5.750       (MCI method)
      Koc    :  7.185E+004  L/kg (Kow method)
      Log Koc:  4.856       (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 = 3.205 (BCF = 1605 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.2292 days (HL = 0.5899 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.260 (BCF = 182)
   Log BAF Arnot-Gobas method (upper trophic) = 2.274 (BAF = 187.8)
       log Kow used: 6.25 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.027E+010  hours   (4.279E+008 days)
    Half-Life from Model Lake :  1.12E+011  hours   (4.669E+009 days)
 
 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.00128         0.347        1000       
   Water     2.28            1.44e+003    1000       
   Soil      44.5            2.88e+003    1000       
   Sediment  53.2            1.3e+004     0          
     Persistence Time: 4.86e+003 hr