CAS Number: 17397-85-2
SMILES : c(ccc1CC2C)c(O)c1C(=O)O2
CHEM   : 1H-2-BENZOPYRAN-1-ONE, 3,4-DIHYDRO-8-HYDROXY-3-METHYL-
MOL FOR: C10 H10 O3 
MOL WT : 178.19
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  2.40
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  339.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00146  (Modified Grain method)
    Subcooled liquid VP: 6.53E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00871 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1912
       log Kow used: 2.40 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  430.14 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Phenols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.94E-006  atm-m3/mole  (2.98E-001 Pa-m3/mole)
   Group Method:   6.74E-010  atm-m3/mole  (6.83E-005 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:  1.349E-009 atm-m3/mole  (1.367E-004 Pa-m3/mole)
      VP:   1.1E-005 mm Hg (source: MPBPVP)
      WS:   1.91E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -3.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.320
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0074
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9271  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7908  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5718
   Biowin6 (MITI Non-Linear Model):   0.6087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6405
 Ready Biodegradability Prediction:   YES
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00871 Pa (6.53E-005 mm Hg)
  Log Koa (Koawin est  ): 6.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000345 
       Octanol/air (Koa) model:  5.13E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0268 
       Octanol/air (Koa) model:  4.1E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.7659 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.0196 (Junge-Pankow, Mackay avg)
      4.1E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  268.3  L/kg (MCI method)
      Log Koc:  2.429       (MCI method)
      Koc    :  225.9  L/kg (Kow method)
      Log Koc:  2.354       (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 = 1.249 (BCF = 17.76 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.5219 days (HL = 0.03007 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.888 (BCF = 7.735)
   Log BAF Arnot-Gobas method (upper trophic) = 0.888 (BAF = 7.735)
       log Kow used: 2.40 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.94E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      267.2  hours   (11.13 days)
    Half-Life from Model Lake :       3027  hours   (126.1 days)
 
 Removal In Wastewater Treatment:
    Total removal:               3.00  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.327           3.18         1000       
   Water     25.9            360          1000       
   Soil      73.5            720          1000       
   Sediment  0.309           3.24e+003    0          
     Persistence Time: 452 hr