CAS Number: 8000-68-8
SMILES : COc1c2c(OCO2)c(OC)c(CC=C)c1
CHEM   : Oils, parsley
MOL FOR: C12 H14 O4 
MOL WT : 222.24
------------------------------ 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) =  3.61
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  310.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00245  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.326  (Modified Grain method)
    MP  (exp database):  29.5 deg C
    BP  (exp database):  294 deg C
    Subcooled liquid VP: 0.00268 mm Hg (25 deg C, Mod-Grain method)
                       : 0.358 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  27.68
       log Kow used: 3.61 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.79 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Benzodioxoles 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.18E-008  atm-m3/mole  (3.22E-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:  2.588E-005 atm-m3/mole  (2.623E+000 Pa-m3/mole)
      VP:   0.00245 mm Hg (source: MPBPVP)
      WS:   27.7 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -5.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.496
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2241
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4007  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7670  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8235
   Biowin6 (MITI Non-Linear Model):   0.8528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8312
 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):  0.357 Pa (0.00268 mm Hg)
  Log Koa (Koawin est  ): 9.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-006 
       Octanol/air (Koa) model:  0.000769 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000303 
       Mackay model           :  0.000671 
       Octanol/air (Koa) model:  0.058 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.0810 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 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):
      0.000487 (Junge-Pankow, Mackay avg)
      0.058 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2062  L/kg (MCI method)
      Log Koc:  3.314       (MCI method)
      Koc    :  1081  L/kg (Kow method)
      Log Koc:  3.034       (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 = 2.049 (BCF = 111.9 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.2144 days (HL = 0.6104 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.206 (BCF = 160.8)
   Log BAF Arnot-Gobas method (upper trophic) = 2.206 (BAF = 160.8)
       log Kow used: 3.61 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.745E+004  hours   (1144 days)
    Half-Life from Model Lake : 2.996E+005  hours   (1.248E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.039           1.06         1000       
   Water     16.7            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  1.95            8.1e+003     0          
     Persistence Time: 1.15e+003 hr