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CAS Number: 124-87-8
SMILES : O=C1C23C4(C(C5C(=O)OC(C5C(O)(C)C)C4O1)(O)CC3O2)C
CHEM : Picrotoxin
MOL FOR: C15 H18 O7
MOL WT : 310.31
------------------------------ 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) = -2.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 466.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 196.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.02E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.2E-009 (Modified Grain method)
MP (exp database): 203.5 deg C
Subcooled liquid VP: 6.96E-010 mm Hg (25 deg C, Mod-Grain method)
: 9.27E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -2.81 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 4100 mg/L ( deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3271e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.12E-015 atm-m3/mole (3.16E-010 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: 3.683E-018 atm-m3/mole (3.732E-013 Pa-m3/mole)
VP: 9.02E-012 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.81 (KowWin est)
Log Kaw used: -12.894 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.084
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1349
Biowin2 (Non-Linear Model) : 0.0276
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9367 (months )
Biowin4 (Primary Survey Model) : 3.2345 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8316
Biowin6 (MITI Non-Linear Model): 0.4004
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5759
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): 9.28E-008 Pa (6.96E-010 mm Hg)
Log Koa (Koawin est ): 10.084
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 32.3
Octanol/air (Koa) model: 0.00298
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 0.192
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.8748 E-12 cm3/molecule-sec
Half-Life = 0.538 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.458 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.192 (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 : 0.02119 L/kg (Kow method)
Log Koc: -1.674 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 4.159E-005 L/mol-sec
Ka Half-Life at pH 7: 5280.218 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) = -3.5303 days (HL = 0.0002949 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -2.81 (estimated)
Volatilization from Water:
Henry LC: 3.12E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.306E+011 hours (1.377E+010 days)
Half-Life from Model Lake : 3.606E+012 hours (1.503E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 5.93e-005 12.9 1000
Water 37 1.44e+003 1000
Soil 62.9 2.88e+003 1000
Sediment 0.0896 1.3e+004 0
Persistence Time: 1.43e+003 hr