CAS Number: 4043-71-4
SMILES : CC=Cc1cc2c(cc1)OCO2
CHEM   : 
MOL FOR: C10 H10 O2 
MOL WT : 162.19
------------------------------ 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) =  3.37
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  253.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0232  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  3.09  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  8.2 deg C
    BP  (exp database):  253 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  88.68
       log Kow used: 3.37 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.614 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Benzodioxoles 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.03E-006  atm-m3/mole  (5.10E-001 Pa-m3/mole)
   Group Method:   3.62E-002  atm-m3/mole  (3.67E+003 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:  5.583E-005 atm-m3/mole  (5.657E+000 Pa-m3/mole)
      VP:   0.0232 mm Hg (source: MPBPVP)
      WS:   88.7 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -3.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.057
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9342
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7245  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7680  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6773
   Biowin6 (MITI Non-Linear Model):   0.7617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5592
 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):  3.04 Pa (0.0228 mm Hg)
  Log Koa (Koawin est  ): 7.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-007 
       Octanol/air (Koa) model:  2.8E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.56E-005 
       Mackay model           :  7.89E-005 
       Octanol/air (Koa) model:  0.000224 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.2118 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  83.8118 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.684 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.531 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      5.73E-005 (Junge-Pankow, Mackay avg)
      0.000224 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  207.2  L/kg (MCI method)
      Log Koc:  2.316       (MCI method)
      Koc    :  796.1  L/kg (Kow method)
      Log Koc:  2.901       (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 = 1.890 (BCF = 77.65 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.3518 days (HL = 2.248 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.294 (BCF = 196.6)
   Log BAF Arnot-Gobas method (upper trophic) = 2.294 (BAF = 196.7)
       log Kow used: 3.37 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.0362 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.32  hours
    Half-Life from Model Lake :      121.2  hours   (5.05 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     5.65  percent
    Total to Air:               87.92  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.35            1.83         1000       
   Water     83.5            900          1000       
   Soil      13.2            1.8e+003     1000       
   Sediment  1.01            8.1e+003     0          
     Persistence Time: 94 hr