CAS Number: 1448-23-3
SMILES : O=C1OC2C34C(C5(C(C(O)C=C(C5C2)C)O)C)C(O)(OC4)C(C(C3C1OC(=O)C(O)(CC)C)
         C)O
CHEM   : Glaucarubin
MOL FOR: C25 H36 O10 
MOL WT : 496.56
------------------------------ EPI SUMMARY (v4.10) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  -1.08
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  651.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-019  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.88E-017  (Modified Grain method)
    Subcooled liquid VP: 1.55E-016 mm Hg (25 deg C, Mod-Grain method)
                       : 2.07E-014 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  6270
       log Kow used: -1.08 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1800 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996); less than
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0084e+005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
       Vinyl/Allyl Alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.57E-015  atm-m3/mole  (4.64E-010 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  2.251E-023 atm-m3/mole  (2.281E-018 Pa-m3/mole)
      VP:   2.16E-019 mm Hg (source: MPBPVP)
      WS:   6.27E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.08  (KowWin est)
  Log Kaw used:  -12.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.649
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2526
   Biowin2 (Non-Linear Model)     :   0.0546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0050  (months      )
   Biowin4 (Primary Survey Model) :   3.3541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8868
   Biowin6 (MITI Non-Linear Model):   0.0722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3465
 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):  2.07E-014 Pa (1.55E-016 mm Hg)
  Log Koa (Koawin est  ): 11.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E+008 
       Octanol/air (Koa) model:  0.109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.897 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.9913 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.764 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      0.897 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  850.3  L/kg (MCI method)
      Log Koc:  2.930       (MCI method)
      Koc    :  0.1919  L/kg (Kow method)
      Log Koc:  -0.717      (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.356E-004  L/mol-sec
  Kb Half-Life at pH 8:     161.917  years  
  Kb Half-Life at pH 7:    1619.168  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.8993 days (HL = 0.001261 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8946)
   Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8946)
       log Kow used: -1.08 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.855E+011  hours   (1.19E+010 days)
    Half-Life from Model Lake : 3.114E+012  hours   (1.298E+011 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0133          0.451        1000       
   Water     14.8            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.805           1.3e+004     0          
     Persistence Time: 1.59e+003 hr