CAS Number: 136051-65-5
SMILES : COc1cc(ccc1c2cc3c(c(c2)OC)OCO3)O
CHEM   : 
MOL FOR: C15 H14 O5 
MOL WT : 274.28
------------------------------ 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) =  3.50
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  413.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-008  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.66E-006  (Modified Grain method)
    Subcooled liquid VP: 7.81E-007 mm Hg (25 deg C, Mod-Grain method)
                       : 0.000104 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  67.3
       log Kow used: 3.50 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.102 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Phenols
       Benzodioxoles 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.75E-013  atm-m3/mole  (1.77E-008 Pa-m3/mole)
   Group Method:   4.55E-007  atm-m3/mole  (4.62E-002 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:  1.475E-010 atm-m3/mole  (1.494E-005 Pa-m3/mole)
      VP:   2.75E-008 mm Hg (source: MPBPVP)
      WS:   67.3 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -11.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.645
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2604
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4170  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8002  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8030
   Biowin6 (MITI Non-Linear Model):   0.7795
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8726
 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):  0.000104 Pa (7.81E-007 mm Hg)
  Log Koa (Koawin est  ): 14.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0288 
       Octanol/air (Koa) model:  108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.51 
       Mackay model           :  0.697 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.9870 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.604 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.637E+004  L/kg (MCI method)
      Log Koc:  4.214       (MCI method)
      Koc    :  1380  L/kg (Kow method)
      Log Koc:  3.140       (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 = 1.977 (BCF = 94.76 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.3544 days (HL = 0.4422 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.077 (BCF = 119.4)
   Log BAF Arnot-Gobas method (upper trophic) = 2.077 (BAF = 119.4)
       log Kow used: 3.50 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.55E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2133  hours   (88.87 days)
    Half-Life from Model Lake : 2.341E+004  hours   (975.2 days)
 
 Removal In Wastewater Treatment:
    Total removal:              13.05  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.0465          1.26         1000       
   Water     14.4            900          1000       
   Soil      71.9            1.8e+003     1000       
   Sediment  13.7            8.1e+003     0          
     Persistence Time: 1.24e+003 hr