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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