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CAS Number: 14756-00-4

SMILES : c12OCOc1cc(C=CC(=O))cc2

CHEM :

MOL FOR: C10 H8 O3

MOL WT : 176.17

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 1.88

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

Boiling Pt (deg C): 294.09 (Adapted Stein & Brown method)

Melting Pt (deg C): 75.53 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000886 (Modified Grain method)

VP (Pa, 25 deg C) : 0.118 (Modified Grain method)

Subcooled liquid VP: 0.00267 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1425

log Kow used: 1.88 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 366.71 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Aldehydes

Benzodioxoles

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

Bond Method : 1.86E-009 atm-m3/mole (1.89E-004 Pa-m3/mole)

Group Method: 4.45E-006 atm-m3/mole (4.51E-001 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.441E-007 atm-m3/mole (1.460E-002 Pa-m3/mole)

VP: 0.000886 mm Hg (source: MPBPVP)

WS: 1.43E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.88 (KowWin est)

Log Kaw used: -7.119 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.999

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2121

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7159 (weeks-months)

Biowin4 (Primary Survey Model) : 3.9444 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0466

Biowin6 (MITI Non-Linear Model): 0.9702

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7613

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): 0.356 Pa (0.00267 mm Hg)

Log Koa (Koawin est ): 8.999

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

Mackay model : 8.43E-006

Octanol/air (Koa) model: 0.000245

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000304

Mackay model : 0.000674

Octanol/air (Koa) model: 0.0192

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 55.7298 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 58.3138 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.303 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.201 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.168000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 0.336000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 6.821 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 3.411 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.000489 (Junge-Pankow, Mackay avg)

0.0192 (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 : 70.4 L/kg (Kow method)

Log Koc: 1.848 (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 = 0.907 (BCF = 8.079 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1405 days (HL = 0.7237 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.931 (BCF = 8.539)

Log BAF Arnot-Gobas method (upper trophic) = 0.931 (BAF = 8.539)

log Kow used: 1.88 (estimated)

Volatilization from Water:

Henry LC: 4.45E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 176 hours (7.333 days)

Half-Life from Model Lake : 2031 hours (84.63 days)

Removal In Wastewater Treatment:

Total removal: 2.40 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.05 percent

Total to Air: 0.25 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.378 4.48 1000

Water 43.9 900 1000

Soil 55.6 1.8e+003 1000

Sediment 0.105 8.1e+003 0

Persistence Time: 619 hr

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