CAS Num: 028940-11-6
SMILES : O=C(COc(c(O1)ccc2C)c2)C1
CHEM   : 2H-1,5-Benzodioxepin-3(4H)-one, 7-methyl-
MOL FOR: C10 H10 O3 
MOL WT : 178.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  296.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000724  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0965  (Modified Grain method)
    Subcooled liquid VP: 0.00235 mm Hg (25 deg C, Mod-Grain method)
                       : 0.313 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  471.5
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2199.4 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.33E-007  atm-m3/mole  (2.36E-002 Pa-m3/mole)
   Group Method:   1.28E-005  atm-m3/mole  (1.30E+000 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:  3.600E-007 atm-m3/mole  (3.648E-002 Pa-m3/mole)
      VP:   0.000724 mm Hg (source: MPBPVP)
      WS:   472 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -5.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9880
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5918  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7958
   Biowin6 (MITI Non-Linear Model):   0.8809
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0979
 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):  0.313 Pa (0.00235 mm Hg)
  Log Koa (Koawin est  ): 7.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E-006 
       Octanol/air (Koa) model:  6.93E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000346 
       Mackay model           :  0.000765 
       Octanol/air (Koa) model:  0.000554 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2423 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000556 (Junge-Pankow, Mackay avg)
      0.000554 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  23.59  L/kg (MCI method)
      Log Koc:  1.373       (MCI method)
      Koc    :  377.3  L/kg (Kow method)
      Log Koc:  2.577       (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 = 1.271 (BCF = 18.67 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.4133 days (HL = 0.3861 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.383 (BCF = 24.16)
   Log BAF Arnot-Gobas method (upper trophic) = 1.383 (BAF = 24.16)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3356  hours   (139.8 days)
    Half-Life from Model Lake : 3.672E+004  hours   (1530 days)

 Removal In Wastewater Treatment:
    Total removal:               2.92  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.266           4.49         1000       
   Water     35.3            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 763 hr