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CAS Number: 51481-10-8
SMILES : CC4=CC3OC1C(O)CC(C)(C12CO2)C3(CO)C(O)C4(=O)
CHEM : Vomitoxin
MOL FOR: C15 H20 O6
MOL WT : 296.32
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -0.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 443.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 186.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.78E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 9.04E-009 (Modified Grain method)
MP (exp database): 152 deg C
Subcooled liquid VP: 1.33E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.78E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.175e+004
log Kow used: -0.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.9697e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.01E-014 atm-m3/mole (2.03E-009 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: 5.108E-016 atm-m3/mole (5.176E-011 Pa-m3/mole)
VP: 6.78E-011 mm Hg (source: MPBPVP)
WS: 5.18E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.71 (KowWin est)
Log Kaw used: -12.085 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.375
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1570
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3481 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3065 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7832
Biowin6 (MITI Non-Linear Model): 0.3212
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9636
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): 1.77E-007 Pa (1.33E-009 mm Hg)
Log Koa (Koawin est ): 11.375
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 16.9
Octanol/air (Koa) model: 0.0582
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 0.823
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 144.2564 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.890 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.823 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.5295 L/kg (Kow method)
Log Koc: -0.276 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1016 days (HL = 0.007914 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.898)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.898)
log Kow used: -0.71 (estimated)
Volatilization from Water:
Henry LC: 2.01E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.014E+010 hours (2.089E+009 days)
Half-Life from Model Lake : 5.47E+011 hours (2.279E+010 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 8.06e-005 1.2 1000
Water 35 900 1000
Soil 64.9 1.8e+003 1000
Sediment 0.0836 8.1e+003 0
Persistence Time: 1.15e+003 hr