CAS Number: 18607-93-7
SMILES : COc1cc2c(cc1CC=C)OCO2
CHEM   : 5-methoxy-6-prop-2-enyl-1,3-benzodioxole
MOL FOR: C11 H12 O3 
MOL WT : 192.22
------------------------------ 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) =  3.53
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  280.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00221  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.295  (Modified Grain method)
    Subcooled liquid VP: 0.00546 mm Hg (25 deg C, Mod-Grain method)
                       : 0.728 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  46.43
       log Kow used: 3.53 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.29 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Benzodioxoles 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.37E-007  atm-m3/mole  (5.44E-002 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:  1.204E-005 atm-m3/mole  (1.220E+000 Pa-m3/mole)
      VP:   0.00221 mm Hg (source: MPBPVP)
      WS:   46.4 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -4.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.188
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1064
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5252  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7254
   Biowin6 (MITI Non-Linear Model):   0.8025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6373
 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):  0.728 Pa (0.00546 mm Hg)
  Log Koa (Koawin est  ): 8.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.12E-006 
       Octanol/air (Koa) model:  3.78E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000149 
       Mackay model           :  0.00033 
       Octanol/air (Koa) model:  0.00302 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.2514 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.000239 (Junge-Pankow, Mackay avg)
      0.00302 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  647  L/kg (MCI method)
      Log Koc:  2.811       (MCI method)
      Koc    :  976.1  L/kg (Kow method)
      Log Koc:  2.989       (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 = 1.995 (BCF = 98.94 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.0716 days (HL = 0.8481 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.251 (BCF = 178.3)
   Log BAF Arnot-Gobas method (upper trophic) = 2.251 (BAF = 178.3)
       log Kow used: 3.53 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1513  hours   (63.04 days)
    Half-Life from Model Lake : 1.662E+004  hours   (692.6 days)
 
 Removal In Wastewater Treatment:
    Total removal:              13.76  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0489          1.06         1000       
   Water     18.9            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.674           8.1e+003     0          
     Persistence Time: 1.03e+003 hr