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CAS Number: 4043-71-4

SMILES : CC=Cc1cc2c(cc1)OCO2

CHEM :

MOL FOR: C10 H10 O2

MOL WT : 162.19

------------------------------ 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) = 3.37

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

Boiling Pt (deg C): 253.04 (Adapted Stein & Brown method)

Melting Pt (deg C): 42.54 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0232 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.09 (Mean VP of Antoine & Grain methods)

MP (exp database): 8.2 deg C

BP (exp database): 253 deg C

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

Water Solubility at 25 deg C (mg/L): 88.68

log Kow used: 3.37 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 12.614 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Benzodioxoles

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

Bond Method : 5.03E-006 atm-m3/mole (5.10E-001 Pa-m3/mole)

Group Method: 3.62E-002 atm-m3/mole (3.67E+003 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: 5.583E-005 atm-m3/mole (5.657E+000 Pa-m3/mole)

VP: 0.0232 mm Hg (source: MPBPVP)

WS: 88.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.37 (KowWin est)

Log Kaw used: -3.687 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.057

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9342

Biowin2 (Non-Linear Model) : 0.9945

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7245 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7680 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6773

Biowin6 (MITI Non-Linear Model): 0.7617

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5592

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): 3.04 Pa (0.0228 mm Hg)

Log Koa (Koawin est ): 7.057

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

Mackay model : 9.87E-007

Octanol/air (Koa) model: 2.8E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.56E-005

Mackay model : 7.89E-005

Octanol/air (Koa) model: 0.000224

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 76.2118 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 83.8118 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.684 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.531 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

5.73E-005 (Junge-Pankow, Mackay avg)

0.000224 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 207.2 L/kg (MCI method)

Log Koc: 2.316 (MCI method)

Koc : 796.1 L/kg (Kow method)

Log Koc: 2.901 (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 = 1.890 (BCF = 77.65 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3518 days (HL = 2.248 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.294 (BCF = 196.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.294 (BAF = 196.7)

log Kow used: 3.37 (estimated)

Volatilization from Water:

Henry LC: 0.0362 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.32 hours

Half-Life from Model Lake : 121.2 hours (5.05 days)

Removal In Wastewater Treatment:

Total removal: 93.61 percent

Total biodegradation: 0.04 percent

Total sludge adsorption: 5.65 percent

Total to Air: 87.92 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.35 1.83 1000

Water 83.5 900 1000

Soil 13.2 1.8e+003 1000

Sediment 1.01 8.1e+003 0

Persistence Time: 94 hr

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