CAS Number: 142182-52-3
SMILES : O=C3c1c(c(O)c(OC)c(C(=C)C)c1O)C2(C(C(=C)C(CC2)C)C3)C
CHEM   : 
MOL FOR: C21 H26 O4 
MOL WT : 342.44
------------------------------ 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) =  6.34
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  464.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.87E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.32E-008  (Modified Grain method)
    Subcooled liquid VP: 6.23E-009 mm Hg (25 deg C, Mod-Grain method)
                       : 8.3E-007 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.02675
       log Kow used: 6.34 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8504 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Quinone/Hydroquinone
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.16E-011  atm-m3/mole  (1.17E-006 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:  1.663E-009 atm-m3/mole  (1.685E-004 Pa-m3/mole)
      VP:   9.87E-011 mm Hg (source: MPBPVP)
      WS:   0.0267 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -9.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.664
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7709
   Biowin2 (Non-Linear Model)     :   0.5088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2625  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3129
   Biowin6 (MITI Non-Linear Model):   0.0397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4441
 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):  8.31E-007 Pa (6.23E-009 mm Hg)
  Log Koa (Koawin est  ): 15.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61 
       Octanol/air (Koa) model:  1.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.7603 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.084 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.849999 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.852 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.994 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  4.671E+004  L/kg (MCI method)
      Log Koc:  4.669       (MCI method)
      Koc    :  1.04E+005  L/kg (Kow method)
      Log Koc:  5.017       (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 = 3.040 (BCF = 1096 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.2019 days (HL = 0.6282 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.262 (BCF = 182.7)
   Log BAF Arnot-Gobas method (upper trophic) = 2.281 (BAF = 190.8)
       log Kow used: 6.34 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.34E+007  hours   (3.892E+006 days)
    Half-Life from Model Lake : 1.019E+009  hours   (4.245E+007 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.0076          0.56         1000       
   Water     9.51            900          1000       
   Soil      68.1            1.8e+003     1000       
   Sediment  22.4            8.1e+003     0          
     Persistence Time: 1.82e+003 hr