CAS Number: 68844-96-2
SMILES : O=C(OC(CCc(ccc(OCO1)c12)c2)C)C
CHEM   : 1,3-Benzodioxole-5-propanol, a-methyl-, acetate
MOL FOR: C13 H16 O4 
MOL WT : 236.27
------------------------------ 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) =  3.54
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  319.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000169  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0225  (Modified Grain method)
    Subcooled liquid VP: 0.000677 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0902 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  26.55
       log Kow used: 3.54 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4193 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
       Benzodioxoles 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.85E-008  atm-m3/mole  (3.90E-003 Pa-m3/mole)
   Group Method:   1.44E-004  atm-m3/mole  (1.46E+001 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:  1.979E-006 atm-m3/mole  (2.005E-001 Pa-m3/mole)
      VP:   0.000169 mm Hg (source: MPBPVP)
      WS:   26.6 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -5.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.343
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1277
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6262  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8215  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7317
   Biowin6 (MITI Non-Linear Model):   0.8372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5369
 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):  0.0903 Pa (0.000677 mm Hg)
  Log Koa (Koawin est  ): 9.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32E-005 
       Octanol/air (Koa) model:  0.000541 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0012 
       Mackay model           :  0.00265 
       Octanol/air (Koa) model:  0.0415 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9981 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.00193 (Junge-Pankow, Mackay avg)
      0.0415 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  155.7  L/kg (MCI method)
      Log Koc:  2.192       (MCI method)
      Koc    :  850  L/kg (Kow method)
      Log Koc:  2.929       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.004 (BCF = 101 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8236 days (HL = 0.1501 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.735 (BCF = 54.27)
   Log BAF Arnot-Gobas method (upper trophic) = 1.735 (BAF = 54.27)
       log Kow used: 3.54 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000144 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.818  hours
    Half-Life from Model Lake :      214.2  hours   (8.924 days)
 
 Removal In Wastewater Treatment:
    Total removal:              19.36  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    13.36  percent
    Total to Air:                5.82  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.497           4.67         1000       
   Water     19.7            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 693 hr