CAS Number: 36338-96-2
SMILES : c1cc(ccc1C=CC(=O)C2=C(C(=CC3=C(C(=C(C=Cc4ccc(cc4)O)O)C(=O)C(C3(=O))(C
         5C(C(C(C(O5)CO)O)O)O)O)O)C(=O)C(C2(=O))(C6C(C(C(C(O6)CO)O)O)O)O)O)O
CHEM   : carthamus red
MOL FOR: C43 H42 O22 
MOL WT : 910.80
------------------------------ 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) =  -0.55
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  1420.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0  (Modified Grain method)
    VP (Pa, 25 deg C) :  0  (Modified Grain method)
    Subcooled liquid VP: 5.61E-045 mm Hg (25 deg C, Mod-Grain method)
                       : 7.47E-043 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.05
       log Kow used: -0.55 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols
       a-,b-Ketone alcohol
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   Incomplete
   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]:
 not available
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2632
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5049  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9503
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3691
 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):  7.47E-043 Pa (5.61E-045 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02E+036 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 624.9724 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 634.0923 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   12.322 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   12.145 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.720000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     5.820000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   443.612 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   283.546 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      not available (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1E+010  L/kg (MCI method)
      Log Koc:  10.993      (MCI method)
      Koc    :  7.084  L/kg (Kow method)
      Log Koc:  0.850       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -5.2648 days (HL = 5.434e-006 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8984)
   Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8984)
       log Kow used: -0.55 (estimated)
 
 Volatilization from Water:
    Henry LC:  7.96E-017 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.219E+013  hours   (9.246E+011 days)
    Half-Life from Model Lake : 2.421E+014  hours   (1.009E+013 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000141        0.389        1000       
   Water     1.49            900          1000       
   Soil      39.3            1.8e+003     1000       
   Sediment  59.2            8.1e+003     0          
     Persistence Time: 4.12e+003 hr