CAS Number: 482-44-0
SMILES : C12C(OCC=C(C)C)C3OCCC3CC1CCC(=O)O2
CHEM   : 9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
MOL FOR: C16 H24 O4 
MOL WT : 280.37
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  1.64
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  387.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000394  (Modified Grain method)
    MP  (exp database):  102 deg C
    Subcooled liquid VP: 1.66E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00222 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  635.5
       log Kow used: 1.64 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  413.37 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.08E-009  atm-m3/mole  (6.16E-004 Pa-m3/mole)
   Group Method:   6.00E-011  atm-m3/mole  (6.08E-006 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  1.712E-009 atm-m3/mole  (1.735E-004 Pa-m3/mole)
      VP:   2.95E-006 mm Hg (source: MPBPVP)
      WS:   636 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -6.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.245
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0935
   Biowin2 (Non-Linear Model)     :   0.0229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7025  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4420
   Biowin6 (MITI Non-Linear Model):   0.0908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1161
 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):  0.00221 Pa (1.66E-005 mm Hg)
  Log Koa (Koawin est  ): 8.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  4.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0467 
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  0.00344 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.0886 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.897 Hrs
   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):
      0.0722 (Junge-Pankow, Mackay avg)
      0.00344 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  388.2  L/kg (MCI method)
      Log Koc:  2.589       (MCI method)
      Koc    :  38.5  L/kg (Kow method)
      Log Koc:  1.585       (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 v3.00):
   Log BCF from regression-based method = 0.748 (BCF = 5.601 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7542 days (HL = 0.1761 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.678 (BCF = 4.761)
   Log BAF Arnot-Gobas method (upper trophic) = 0.678 (BAF = 4.761)
       log Kow used: 1.64 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.612E+005  hours   (6718 days)
    Half-Life from Model Lake : 1.759E+006  hours   (7.33E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.0152          0.472        1000       
   Water     17.6            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.38            8.1e+003     0          
     Persistence Time: 1.17e+003 hr