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CAS Number: 56-25-7

SMILES : O=C(OC(=O)C1(C(OC2C3)C3)C)C12C

CHEM : 4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-3a,7a-dimethyl-, (3a.alph

a.,4.beta.,7.beta.,7a.alpha.)-

MOL FOR: C10 H12 O4

MOL WT : 196.20

------------------------------ EPI SUMMARY (v4.10) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 1.22

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 266.86 (Adapted Stein & Brown method)

Melting Pt (deg C): 58.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.71E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0129 (Modified Grain method)

MP (exp database): 218 deg C

Subcooled liquid VP: 0.0111 mm Hg (25 deg C, Mod-Grain method)

: 1.48 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 4138

log Kow used: 1.22 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 30 mg/L (20 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 28318 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.86E-008 atm-m3/mole (1.88E-003 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: 6.058E-009 atm-m3/mole (6.138E-004 Pa-m3/mole)

VP: 9.71E-005 mm Hg (source: MPBPVP)

WS: 4.14E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.22 (KowWin est)

Log Kaw used: -6.119 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.339

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0611

Biowin2 (Non-Linear Model) : 0.0013

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3327 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2480 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3303

Biowin6 (MITI Non-Linear Model): 0.1002

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4099

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): 1.48 Pa (0.0111 mm Hg)

Log Koa (Koawin est ): 7.339

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 2.03E-006

Octanol/air (Koa) model: 5.36E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.32E-005

Mackay model : 0.000162

Octanol/air (Koa) model: 0.000428

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.8099 E-12 cm3/molecule-sec

Half-Life = 0.636 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.635 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000118 (Junge-Pankow, Mackay avg)

0.000428 (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 : 11.24 L/kg (Kow method)

Log Koc: 1.051 (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 v3.01):

Log BCF from regression-based method = 0.473 (BCF = 2.974 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9291 days (HL = 0.1177 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.366 (BCF = 2.322)

Log BAF Arnot-Gobas method (upper trophic) = 0.366 (BAF = 2.322)

log Kow used: 1.22 (estimated)

Volatilization from Water:

Henry LC: 1.86E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.409E+004 hours (1837 days)

Half-Life from Model Lake : 4.811E+005 hours (2.005E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.91 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.82 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 0.182 15.3 1000

Water 36.6 900 1000

Soil 63.1 1.8e+003 1000

Sediment 0.0874 8.1e+003 0

Persistence Time: 1.01e+003 hr

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