CAS Number: 362467-67-2
SMILES : CC(C)CCc1cc2OCC(=O)COc2cc1
CHEM   : 7-(3-methylbutyl)-1,5-benzodioxepin-3-one
MOL FOR: C14 H18 O3 
MOL WT : 234.30
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  4.32
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  341.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00436  (Modified Grain method)
    Subcooled liquid VP: 0.000205 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0274 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  5.876
       log Kow used: 4.32 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.464 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.24E-007  atm-m3/mole  (7.33E-002 Pa-m3/mole)
   Group Method:   6.74E-005  atm-m3/mole  (6.83E+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:  1.716E-006 atm-m3/mole  (1.738E-001 Pa-m3/mole)
      VP:   3.27E-005 mm Hg (source: MPBPVP)
      WS:   5.88 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -4.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.849
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9613
   Biowin2 (Non-Linear Model)     :   0.9866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4678  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5732  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5313
   Biowin6 (MITI Non-Linear Model):   0.5788
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1469
 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):  0.0273 Pa (0.000205 mm Hg)
  Log Koa (Koawin est  ): 8.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  0.000173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00395 
       Mackay model           :  0.0087 
       Octanol/air (Koa) model:  0.0137 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0498 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.00633 (Junge-Pankow, Mackay avg)
      0.0137 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  229.1  L/kg (MCI method)
      Log Koc:  2.360       (MCI method)
      Koc    :  4188  L/kg (Kow method)
      Log Koc:  3.622       (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 = 2.519 (BCF = 330.1 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.0978 days (HL = 1.252 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.628 (BCF = 424.4)
   Log BAF Arnot-Gobas method (upper trophic) = 2.629 (BAF = 425.2)
       log Kow used: 4.32 (estimated)
 
 Volatilization from Water:
    Henry LC:  7.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1239  hours   (51.64 days)
    Half-Life from Model Lake : 1.365E+004  hours   (568.7 days)
 
 Removal In Wastewater Treatment:
    Total removal:              46.36  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.89  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.195           4.27         1000       
   Water     20.9            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.277           8.1e+003     0          
     Persistence Time: 990 hr