CAS Number: 14348-21-1
SMILES : CC(=CCOc1c2ccoc2c(c3c1C=CC(=O)O3)OCC=C(C)C)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) =  5.83
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  489.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-010  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.19E-007  (Modified Grain method)
    Subcooled liquid VP: 4.96E-008 mm Hg (25 deg C, Mod-Grain method)
                       : 6.61E-006 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.061
       log Kow used: 5.83 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047752 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.46E-008  atm-m3/mole  (2.50E-003 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:  6.834E-009 atm-m3/mole  (6.925E-004 Pa-m3/mole)
      VP:   8.94E-010 mm Hg (source: MPBPVP)
      WS:   0.061 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -5.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.828
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0168
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4399  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5336
   Biowin6 (MITI Non-Linear Model):   0.2103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6127
 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):  6.61E-006 Pa (4.96E-008 mm Hg)
  Log Koa (Koawin est  ): 11.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.454 
       Octanol/air (Koa) model:  0.165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.93 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 397.0188 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.397 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.099998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.731 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.958 (Junge-Pankow, Mackay avg)
      0.93 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.785E+004  L/kg (MCI method)
      Log Koc:  4.445       (MCI method)
      Koc    :  1.571E+004  L/kg (Kow method)
      Log Koc:  4.196       (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 = 3.515 (BCF = 3271 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.1167 days (HL = 1.308 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.679 (BCF = 477.8)
   Log BAF Arnot-Gobas method (upper trophic) = 2.705 (BAF = 506.6)
       log Kow used: 5.83 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.481E+004  hours   (1867 days)
    Half-Life from Model Lake :  4.89E+005  hours   (2.037E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       0.00763         0.211        1000       
   Water     13.2            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  20.3            8.1e+003     0          
     Persistence Time: 1.31e+003 hr