CAS Number: 21018-84-8
SMILES : C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OC(=O)c4c(cc(cc4c5cc(ccc5)
         O)O)O
CHEM   : amarogentin
MOL FOR: C29 H30 O13 
MOL WT : 586.55
------------------------------ EPI SUMMARY (v4.00) --------------------------
    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 v1.67 estimate) =  1.03
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  842.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-027  (Modified Grain method)
    VP (Pa, 25 deg C) :  7.51E-025  (Modified Grain method)
    Subcooled liquid VP: 2.89E-023 mm Hg (25 deg C, Mod-Grain method)
                       : 3.85E-021 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  99.5
       log Kow used: 1.03 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2413.7 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Ethers
       Salicylates
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.80E-030  atm-m3/mole  (1.82E-025 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:  4.367E-029 atm-m3/mole  (4.425E-024 Pa-m3/mole)
      VP:   5.63E-027 mm Hg (source: MPBPVP)
      WS:   99.5 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -28.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.163
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5982
   Biowin2 (Non-Linear Model)     :   0.2026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8064  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9376  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5976
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2834
 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):  3.85E-021 Pa (2.89E-023 mm Hg)
  Log Koa (Koawin est  ): 29.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E+014 
       Octanol/air (Koa) model:  3.57E+016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 340.4334 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.621 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.887500 E-17 cm3/molecule-sec
      Half-Life =     0.166 Days (at 7E11 mol/cm3)
      Half-Life =      3.993 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  900.2  L/kg (MCI method)
      Log Koc:  2.954       (MCI method)
      Koc    :  5.882  L/kg (Kow method)
      Log Koc:  0.769       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.396E-004  L/mol-sec
  Kb Half-Life at pH 8:     157.359  years  
  Kb Half-Life at pH 7:    1573.591  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 0.088 (BCF = 1.226 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -3.4693 days (HL = 0.0003394 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.050 (BCF = 1.121)
   Log BAF Arnot-Gobas method (upper trophic) = 0.050 (BAF = 1.121)
       log Kow used: 1.03 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.8E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.878E+026  hours   (3.282E+025 days)
    Half-Life from Model Lake : 8.594E+027  hours   (3.581E+026 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.08e-006       0.634        1000       
   Water     16.3            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.527           3.24e+003    0          
     Persistence Time: 782 hr