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CAS Number: 3484-46-6
SMILES : O1CC12C(O3)C3C4(O)C(C5(=O))C(O)(C(C)=C)C(O5)C(O)C24C
CHEM : Hyenanchin
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) = 0.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 449.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 189.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 8E-010 (Modified Grain method)
MP (exp database): 225.0 deg C
Subcooled liquid VP: 8.34E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.11E-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): 1.029e+004
log Kow used: 0.02 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.18e+004 mg/L (15 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, Poly
Esters
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.17E-017 atm-m3/mole (1.18E-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: 2.381E-016 atm-m3/mole (2.412E-011 Pa-m3/mole)
VP: 6E-012 mm Hg (source: MPBPVP)
WS: 1.03E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.02 (KowWin est)
Log Kaw used: -15.320 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.340
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4977
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9478 (months )
Biowin4 (Primary Survey Model) : 3.1252 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6624
Biowin6 (MITI Non-Linear Model): 0.1284
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9397
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): 1.11E-007 Pa (8.34E-010 mm Hg)
Log Koa (Koawin est ): 15.340
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 27
Octanol/air (Koa) model: 537
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 78.9979 E-12 cm3/molecule-sec
Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.625 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):
0.999 (Junge-Pankow, Mackay avg)
1 (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 : 0.7353 L/kg (Kow method)
Log Koc: -0.134 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.267E-002 L/mol-sec
Ka Half-Life at pH 7: 17.338 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) = -2.0316 days (HL = 0.009299 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.035 (BCF = 0.9231)
Log BAF Arnot-Gobas method (upper trophic) = -0.035 (BAF = 0.9231)
log Kow used: 0.02 (estimated)
Volatilization from Water:
Henry LC: 1.17E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.815E+013 hours (3.673E+012 days)
Half-Life from Model Lake : 9.616E+014 hours (4.007E+013 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 3.98e-007 2.86 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