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CAS Num: 000077-06-5
SMILES : O=C(OC(C1C(C2(CC(O)(C3=C)CC4)C3)C(=O)O)(C24)C=CC5O)C15C
CHEM : Gibb-3-ene-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methy
lene-, 1,4a-lactone, (1à,2 ,4aà,4b ,10 )-
MOL FOR: C19 H22 O6
MOL WT : 346.38
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.45
Log Kow (Exper. database match) = 0.24
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 512.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 218.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.34E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.78E-011 (Modified Grain method)
MP (exp database): 234 deg C
Subcooled liquid VP: 2.39E-011 mm Hg (25 deg C, Mod-Grain method)
: 3.19E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.009e+004
log Kow used: 0.24 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5000 mg/L ( deg C)
Exper. Ref: SHIU,WY ET AL. (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1279.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Vinyl/Allyl Alcohols-acid
Vinyl/Allyl Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.58E-015 atm-m3/mole (1.60E-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: 6.053E-018 atm-m3/mole (6.133E-013 Pa-m3/mole)
VP: 1.34E-013 mm Hg (source: MPBPVP)
WS: 1.01E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.24 (exp database)
Log Kaw used: -13.190 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.430
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2525
Biowin2 (Non-Linear Model) : 0.0492
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2500 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4782 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7920
Biowin6 (MITI Non-Linear Model): 0.3249
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7054
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): 3.19E-009 Pa (2.39E-011 mm Hg)
Log Koa (Koawin est ): 13.430
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 941
Octanol/air (Koa) model: 6.61
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 131.6247 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.975 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec
Half-Life = 0.504 Days (at 7E11 mol/cm3)
Half-Life = 12.090 Hrs
Fraction sorbed to airborne particulates (phi):
1 (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 : 12.54 L/kg (MCI method)
Log Koc: 1.098 (MCI method)
Koc : 0.2512 L/kg (Kow method)
Log Koc: -0.600 (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) = -1.4007 days (HL = 0.03975 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.003 (BCF = 1.006)
Log BAF Arnot-Gobas method (upper trophic) = 0.003 (BAF = 1.006)
log Kow used: 0.24 (expkow database)
Volatilization from Water:
Henry LC: 1.58E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.897E+011 hours (2.874E+010 days)
Half-Life from Model Lake : 7.524E+012 hours (3.135E+011 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 0.00147 1.68 1000
Water 33.3 900 1000
Soil 66.6 1.8e+003 1000
Sediment 0.0834 8.1e+003 0
Persistence Time: 1.17e+003 hr