CAS Number: 495-85-2
SMILES : O(CO1)c(ccc2C=CC3C(OC)=CCC(=O)O3)c1c2
CHEM   : Methysticin
MOL FOR: C15 H14 O5 
MOL WT : 274.28
------------------------------ 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) =  1.72
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  415.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-007  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.37E-005  (Modified Grain method)
    MP  (exp database):  137 deg C
    Subcooled liquid VP: 3.39E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.000452 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  582
       log Kow used: 1.72 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.976 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers
       Benzodioxoles 
       Vinyl/Allyl Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.61E-010  atm-m3/mole  (7.71E-005 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:  1.569E-010 atm-m3/mole  (1.590E-005 Pa-m3/mole)
      VP:   2.53E-007 mm Hg (source: MPBPVP)
      WS:   582 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -7.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.227
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7076
   Biowin2 (Non-Linear Model)     :   0.9861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8255  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7274
   Biowin6 (MITI Non-Linear Model):   0.5989
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3197
 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):  0.000452 Pa (3.39E-006 mm Hg)
  Log Koa (Koawin est  ): 9.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00664 
       Octanol/air (Koa) model:  0.000414 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.193 
       Mackay model           :  0.347 
       Octanol/air (Koa) model:  0.0321 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.2689 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 200.8689 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.664 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.639 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.793751 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    50.618752 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.628 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.543 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      0.27 (Junge-Pankow, Mackay avg)
      0.0321 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  144.6  L/kg (MCI method)
      Log Koc:  2.160       (MCI method)
      Koc    :  67.94  L/kg (Kow method)
      Log Koc:  1.832       (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 = 0.805 (BCF = 6.378 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.0173 days (HL = 0.09609 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.694 (BCF = 4.948)
   Log BAF Arnot-Gobas method (upper trophic) = 0.694 (BAF = 4.948)
       log Kow used: 1.72 (estimated)
 
 Volatilization from Water:
    Henry LC:  7.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.274E+006  hours   (5.309E+004 days)
    Half-Life from Model Lake :  1.39E+007  hours   (5.792E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.00551         0.426        1000       
   Water     17.4            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.4e+003 hr