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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

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