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CAS Num: 111753-60-7

SMILES : O=C(c3ccccc3N=CC(C)Cc1ccc2c(c1)OCO2)OC

CHEM : Benzoic acid, 2-[[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]

-, methyl ester

MOL FOR: C19 H19 N1 O4

MOL WT : 325.37

------------------------------ 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) = 4.50

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

Boiling Pt (deg C): 422.64 (Adapted Stein & Brown method)

Melting Pt (deg C): 155.15 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.09E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 1.45E-005 (Modified Grain method)

Subcooled liquid VP: 2.33E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.00031 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.254

log Kow used: 4.50 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.58772 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Schiff Bases

Benzodioxoles

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

Bond Method : 1.72E-009 atm-m3/mole (1.75E-004 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: 3.721E-008 atm-m3/mole (3.771E-003 Pa-m3/mole)

VP: 1.09E-007 mm Hg (source: MPBPVP)

WS: 1.25 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.50 (KowWin est)

Log Kaw used: -7.153 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.653

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0853

Biowin2 (Non-Linear Model) : 0.9995

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4293 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6930 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3994

Biowin6 (MITI Non-Linear Model): 0.2722

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0367

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): 0.000311 Pa (2.33E-006 mm Hg)

Log Koa (Koawin est ): 11.653

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

Mackay model : 0.00966

Octanol/air (Koa) model: 0.11

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.259

Mackay model : 0.436

Octanol/air (Koa) model: 0.898

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 55.7369 E-12 cm3/molecule-sec

Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.303 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.347 (Junge-Pankow, Mackay avg)

0.898 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.066E+004 L/kg (MCI method)

Log Koc: 4.028 (MCI method)

Koc : 2887 L/kg (Kow method)

Log Koc: 3.460 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec

Kb Half-Life at pH 8: 200.670 days

Kb Half-Life at pH 7: 5.494 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.635 (BCF = 431.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3359 days (HL = 0.4614 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.266 (BCF = 184.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.266 (BAF = 184.7)

log Kow used: 4.50 (estimated)

Volatilization from Water:

Henry LC: 1.72E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.14E+005 hours (2.558E+004 days)

Half-Life from Model Lake : 6.698E+006 hours (2.791E+005 days)

Removal In Wastewater Treatment:

Total removal: 56.03 percent

Total biodegradation: 0.52 percent

Total sludge adsorption: 55.51 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 0.0154 4.61 1000

Water 10.7 900 1000

Soil 82.7 1.8e+003 1000

Sediment 6.6 8.1e+003 0

Persistence Time: 1.85e+003 hr

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