CAS Number: 31575-93-6
SMILES : CC(C)(C(COc1c2c(cc3c1occ3)C=CC(=O)O2)O)O
CHEM   : 9-(2,3-dihydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one
MOL FOR: C16 H16 O6 
MOL WT : 304.30
------------------------------ 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) =  1.40
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  474.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-012  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.39E-010  (Modified Grain method)
    Subcooled liquid VP: 3.88E-010 mm Hg (25 deg C, Mod-Grain method)
                       : 5.17E-008 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  744.4
       log Kow used: 1.40 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2256.8 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Acrylates
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.66E-013  atm-m3/mole  (1.69E-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:  3.383E-015 atm-m3/mole  (3.428E-010 Pa-m3/mole)
      VP:   6.29E-012 mm Hg (source: MPBPVP)
      WS:   744 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -11.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.568
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8836
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5566  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6112
   Biowin6 (MITI Non-Linear Model):   0.4253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2521
 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):  5.17E-008 Pa (3.88E-010 mm Hg)
  Log Koa (Koawin est  ): 12.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58 
       Octanol/air (Koa) model:  0.908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.986 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.6090 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.881 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      0.986 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  24.44  L/kg (MCI method)
      Log Koc:  1.388       (MCI method)
      Koc    :  7.361  L/kg (Kow method)
      Log Koc:  0.867       (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 = 0.332 (BCF = 2.15 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.0455 days (HL = 0.009005 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.173 (BCF = 1.489)
   Log BAF Arnot-Gobas method (upper trophic) = 0.173 (BAF = 1.489)
       log Kow used: 1.40 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.153E+009  hours   (2.564E+008 days)
    Half-Life from Model Lake : 6.712E+010  hours   (2.797E+009 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00484         1.55         1000       
   Water     27.8            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.26e+003 hr