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CAS Number: 471-80-7
SMILES : CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)O)(C)C(=O)O
CHEM : steviol
MOL FOR: C20 H30 O3
MOL WT : 318.46
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 417.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 174.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.6E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.14E-007 (Modified Grain method)
Subcooled liquid VP: 5.62E-008 mm Hg (25 deg C, Mod-Grain method)
: 7.49E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.359
log Kow used: 4.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.0618 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-010 atm-m3/mole (1.11E-005 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: 1.538E-010 atm-m3/mole (1.558E-005 Pa-m3/mole)
VP: 1.6E-009 mm Hg (source: MPBPVP)
WS: 4.36 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.97 (KowWin est)
Log Kaw used: -8.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.321
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0671
Biowin2 (Non-Linear Model) : 0.0004
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0115 (months )
Biowin4 (Primary Survey Model) : 3.1601 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4320
Biowin6 (MITI Non-Linear Model): 0.1222
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6215
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): 7.49E-006 Pa (5.62E-008 mm Hg)
Log Koa (Koawin est ): 13.321
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.4
Octanol/air (Koa) model: 5.14
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.935
Mackay model : 0.97
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 75.9877 E-12 cm3/molecule-sec
Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.689 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.953 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1644 L/kg (MCI method)
Log Koc: 3.216 (MCI method)
Koc : 311.4 L/kg (Kow method)
Log Koc: 2.493 (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) = 0.8032 days (HL = 6.356 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.294 (BCF = 1968)
Log BAF Arnot-Gobas method (upper trophic) = 3.360 (BAF = 2292)
log Kow used: 4.97 (estimated)
Volatilization from Water:
Henry LC: 1.09E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.586E+006 hours (3.994E+005 days)
Half-Life from Model Lake : 1.046E+008 hours (4.357E+006 days)
Removal In Wastewater Treatment:
Total removal: 76.73 percent
Total biodegradation: 0.67 percent
Total sludge adsorption: 76.06 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 0.00903 2.96 1000
Water 9.58 1.44e+003 1000
Soil 89.3 2.88e+003 1000
Sediment 1.07 1.3e+004 0
Persistence Time: 2.63e+003 hr