CAS Number: 126716-36-7
SMILES : CC(=CCc1c(cc2c(c1OC)cc(o2)c3c(cc(cc3)O)O)OC)C
CHEM   : 
MOL FOR: C21 H22 O5 
MOL WT : 354.41
------------------------------ 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) =  5.86
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  510.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-012  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.26E-010  (Modified Grain method)
    Subcooled liquid VP: 2.78E-010 mm Hg (25 deg C, Mod-Grain method)
                       : 3.71E-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):  0.2206
       log Kow used: 5.86 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2443 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.43E-015  atm-m3/mole  (5.51E-010 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:  5.179E-012 atm-m3/mole  (5.248E-007 Pa-m3/mole)
      VP:   2.45E-012 mm Hg (source: MPBPVP)
      WS:   0.221 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -12.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.514
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1289
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3376  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5015  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1699
   Biowin6 (MITI Non-Linear Model):   0.0293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3628
 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):  3.71E-008 Pa (2.78E-010 mm Hg)
  Log Koa (Koawin est  ): 18.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  80.9 
       Octanol/air (Koa) model:  8.02E+005 
   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 = 490.0452 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.715 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    :  3.411E+005  L/kg (MCI method)
      Log Koc:  5.533       (MCI method)
      Koc    :  4.092E+004  L/kg (Kow method)
      Log Koc:  4.612       (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 = 3.531 (BCF = 3400 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8400 days (HL = 0.1445 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.735 (BCF = 54.32)
   Log BAF Arnot-Gobas method (upper trophic) = 1.735 (BAF = 54.37)
       log Kow used: 5.86 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.03E+011  hours   (8.458E+009 days)
    Half-Life from Model Lake : 2.214E+012  hours   (9.227E+010 days)
 
 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.000101        0.288        1000       
   Water     3.55            900          1000       
   Soil      49.8            1.8e+003     1000       
   Sediment  46.7            8.1e+003     0          
     Persistence Time: 3.27e+003 hr