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CAS Number: 5950-12-9

SMILES : CC(C)CNC(=O)C=CC=Cc1cc2c(cc1)OCO2

CHEM :

MOL FOR: C16 H19 N1 O3

MOL WT : 273.33

------------------------------ 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) = 3.52

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

Boiling Pt (deg C): 433.73 (Adapted Stein & Brown method)

Melting Pt (deg C): 174.13 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.54E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 4.72E-006 (Modified Grain method)

Subcooled liquid VP: 1.24E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000166 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 17.36

log Kow used: 3.52 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 12.723 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Acrylamides

Benzodioxoles

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

Bond Method : 1.99E-012 atm-m3/mole (2.02E-007 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: 7.334E-010 atm-m3/mole (7.431E-005 Pa-m3/mole)

VP: 3.54E-008 mm Hg (source: MPBPVP)

WS: 17.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.52 (KowWin est)

Log Kaw used: -10.090 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.610

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0914

Biowin2 (Non-Linear Model) : 0.9982

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4247 (weeks-months)

Biowin4 (Primary Survey Model) : 3.8131 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4848

Biowin6 (MITI Non-Linear Model): 0.3199

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3752

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): 0.000165 Pa (1.24E-006 mm Hg)

Log Koa (Koawin est ): 13.610

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

Mackay model : 0.0181

Octanol/air (Koa) model: 10

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.396

Mackay model : 0.592

Octanol/air (Koa) model: 0.999

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 82.3067 E-12 cm3/molecule-sec

Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.559 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 9.720000 E-17 cm3/molecule-sec

Half-Life = 0.118 Days (at 7E11 mol/cm3)

Half-Life = 2.830 Hrs

Fraction sorbed to airborne particulates (phi):

0.494 (Junge-Pankow, Mackay avg)

0.999 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1073 L/kg (MCI method)

Log Koc: 3.031 (MCI method)

Koc : 908.6 L/kg (Kow method)

Log Koc: 2.958 (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 = 1.987 (BCF = 97.11 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2074 days (HL = 0.6203 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.173 (BCF = 148.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.173 (BAF = 148.8)

log Kow used: 3.52 (estimated)

Volatilization from Water:

Henry LC: 1.99E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.864E+008 hours (2.027E+007 days)

Half-Life from Model Lake : 5.306E+009 hours (2.211E+008 days)

Removal In Wastewater Treatment:

Total removal: 13.49 percent

Total biodegradation: 0.19 percent

Total sludge adsorption: 13.31 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 2.74e-005 1.48 1000

Water 11.7 900 1000

Soil 87.6 1.8e+003 1000

Sediment 0.701 8.1e+003 0

Persistence Time: 1.83e+003 hr

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