CAS Number: 2270-40-8
SMILES : C1C(C)=CC2OC(C34CO3)C(O)C(OC(=O)C)C4(C)C2(COC(=O)C)C1
CHEM   : Trichothec-9-ene-3,4,15-triol, 12,13-epoxy-, 4,15-diacetate
MOL FOR: C19 H26 O7 
MOL WT : 366.41
------------------------------ EPI SUMMARY (v4.11) --------------------------
 Physical Property Inputs:
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
    Vapor Pressure (mm Hg) :   ------
    Water Solubility (mg/L):   ------
    Henry LC (atm-m3/mole) :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  1.40
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  409.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-009  (Modified Grain method)
    VP (Pa, 25 deg C) :  6.31E-007  (Modified Grain method)
    Subcooled liquid VP: 9.63E-008 mm Hg (25 deg C, Mod-Grain method)
                       : 1.28E-005 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1018
       log Kow used: 1.40 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5310.9 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Epoxides, mono
       Esters
       Vinyl/Allyl Ethers
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   9.79E-017  atm-m3/mole  (9.92E-012 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:  2.240E-012 atm-m3/mole  (2.270E-007 Pa-m3/mole)
      VP:   4.73E-009 mm Hg (source: MPBPVP)
      WS:   1.02E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -14.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.798
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1663
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1761  (months      )
   Biowin4 (Primary Survey Model) :   3.4267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8427
   Biowin6 (MITI Non-Linear Model):   0.3904
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7727
 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):  1.28E-005 Pa (9.63E-008 mm Hg)
  Log Koa (Koawin est  ): 15.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.234 
       Octanol/air (Koa) model:  1.54E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.894 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.9672 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.862 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):
      0.922 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  19.62  L/kg (MCI method)
      Log Koc:  1.293       (MCI method)
      Koc    :  9.455  L/kg (Kow method)
      Log Koc:  0.976       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  4.277E-002  L/mol-sec
  Kb Half-Life at pH 8:     187.551  days   
  Kb Half-Life at pH 7:       5.135  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
  Total Ka (acid-catalyzed) at 25 deg C :  1.807E-003  L/mol-sec
  Ka Half-Life at pH 7:     121.544  years  
    (Total Ka applies to epoxide(s) only)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.590 (BCF = 3.892 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.2656 days (HL = 0.005425 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.140 (BCF = 1.38)
   Log BAF Arnot-Gobas method (upper trophic) = 0.140 (BAF = 1.38)
       log Kow used: 1.40 (estimated)
 
 Volatilization from Water:
    Henry LC:  9.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+013  hours   (4.77E+011 days)
    Half-Life from Model Lake : 1.249E+014  hours   (5.203E+012 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       9.31e-009       0.466        1000       
   Water     30.5            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.62e+003 hr