CAS Num: 000090-24-4
SMILES : CC(=O)c1c(O)cc(OC)cc1OC
CHEM   : Xanthoxylin
MOL FOR: C10 H12 O4 
MOL WT : 196.20
------------------------------ 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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  311.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.69E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0129  (Modified Grain method)
    MP  (exp database):  82 deg C
    Subcooled liquid VP: 0.000339 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0453 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2627
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63195 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.50E-009  atm-m3/mole  (4.56E-004 Pa-m3/mole)
   Group Method:   8.88E-010  atm-m3/mole  (9.00E-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:  9.522E-009 atm-m3/mole  (9.649E-004 Pa-m3/mole)
      VP:   9.69E-005 mm Hg (source: MPBPVP)
      WS:   2.63E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -6.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0406
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6832  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7185
   Biowin6 (MITI Non-Linear Model):   0.7553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4514
 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):  0.0452 Pa (0.000339 mm Hg)
  Log Koa (Koawin est  ): 8.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.64E-005 
       Octanol/air (Koa) model:  0.00018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00239 
       Mackay model           :  0.00528 
       Octanol/air (Koa) model:  0.0142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.9012 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.00384 (Junge-Pankow, Mackay avg)
      0.0142 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  28.47  L/kg (MCI method)
      Log Koc:  1.454       (MCI method)
      Koc    :  378.1  L/kg (Kow method)
      Log Koc:  2.578       (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 = 0.489 (BCF = 3.081 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.3361 days (HL = 0.04612 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.861 (BCF = 7.262)
   Log BAF Arnot-Gobas method (upper trophic) = 0.861 (BAF = 7.262)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.822E+005  hours   (7594 days)
    Half-Life from Model Lake : 1.988E+006  hours   (8.284E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0289          1.27         1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0942          8.1e+003     0          
     Persistence Time: 1.06e+003 hr