CAS Number: 20702-77-6
SMILES : CC1C(C(C(C(O1)OC2C(C(C(OC2Oc3cc(c(c(c3)O)C(=O)CCc4cc(c(cc4)OC)O)O)CO)
         O)O)O)O)O
CHEM   : neoHesperidin DC
MOL FOR: C28 H36 O15 
MOL WT : 612.59
------------------------------ 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) =  0.20
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  874.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-028  (Modified Grain method)
    VP (Pa, 25 deg C) :  5.14E-026  (Modified Grain method)
    Subcooled liquid VP: 1.98E-024 mm Hg (25 deg C, Mod-Grain method)
                       : 2.63E-022 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  342.1
       log Kow used: 0.20 (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:
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.98E-032  atm-m3/mole  (3.02E-027 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:  9.071E-031 atm-m3/mole  (9.191E-026 Pa-m3/mole)
      VP:   3.85E-028 mm Hg (source: MPBPVP)
      WS:   342 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -29.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.114
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0390
   Biowin2 (Non-Linear Model)     :   0.1273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7348  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8940  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7713
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7556
 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):  2.64E-022 Pa (1.98E-024 mm Hg)
  Log Koa (Koawin est  ): 30.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+016 
       Octanol/air (Koa) model:  3.19E+017 
   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 = 329.9750 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.338 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1521  L/kg (MCI method)
      Log Koc:  3.182       (MCI method)
      Koc    :  5.611  L/kg (Kow method)
      Log Koc:  0.749       (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) = -4.2173 days (HL = 6.064e-005 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.035 (BCF = 0.9233)
   Log BAF Arnot-Gobas method (upper trophic) = -0.035 (BAF = 0.9233)
       log Kow used: 0.20 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.98E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.863E+028  hours   (2.026E+027 days)
    Half-Life from Model Lake : 5.305E+029  hours   (2.21E+028 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       3.15e-007       0.778        1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.982           8.1e+003     0          
     Persistence Time: 1.85e+003 hr