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CAS Number: 18607-93-7

SMILES : COc1cc2c(cc1CC=C)OCO2

CHEM : 5-methoxy-6-prop-2-enyl-1,3-benzodioxole

MOL FOR: C11 H12 O3

MOL WT : 192.22

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 3.53

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

Boiling Pt (deg C): 280.51 (Adapted Stein & Brown method)

Melting Pt (deg C): 66.86 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00221 (Modified Grain method)

VP (Pa, 25 deg C) : 0.295 (Modified Grain method)

Subcooled liquid VP: 0.00546 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 46.43

log Kow used: 3.53 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.29 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Benzodioxoles

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

Bond Method : 5.37E-007 atm-m3/mole (5.44E-002 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: 1.204E-005 atm-m3/mole (1.220E+000 Pa-m3/mole)

VP: 0.00221 mm Hg (source: MPBPVP)

WS: 46.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.53 (KowWin est)

Log Kaw used: -4.658 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.188

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1064

Biowin2 (Non-Linear Model) : 0.9995

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5252 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7332 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7254

Biowin6 (MITI Non-Linear Model): 0.8025

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6373

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): 0.728 Pa (0.00546 mm Hg)

Log Koa (Koawin est ): 8.188

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

Mackay model : 4.12E-006

Octanol/air (Koa) model: 3.78E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000149

Mackay model : 0.00033

Octanol/air (Koa) model: 0.00302

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 230.2514 E-12 cm3/molecule-sec

Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.557 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

0.000239 (Junge-Pankow, Mackay avg)

0.00302 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 647 L/kg (MCI method)

Log Koc: 2.811 (MCI method)

Koc : 976.1 L/kg (Kow method)

Log Koc: 2.989 (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 = 1.995 (BCF = 98.94 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0716 days (HL = 0.8481 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.251 (BCF = 178.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.251 (BAF = 178.3)

log Kow used: 3.53 (estimated)

Volatilization from Water:

Henry LC: 5.37E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1513 hours (63.04 days)

Half-Life from Model Lake : 1.662E+004 hours (692.6 days)

Removal In Wastewater Treatment:

Total removal: 13.76 percent

Total biodegradation: 0.19 percent

Total sludge adsorption: 13.54 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0489 1.06 1000

Water 18.9 900 1000

Soil 80.4 1.8e+003 1000

Sediment 0.674 8.1e+003 0

Persistence Time: 1.03e+003 hr

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