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CAS Number: 136112-76-0

SMILES : CN1C=C(C(C(C1(=O))O)c2ccccc2)c3ccccc3

CHEM :

MOL FOR: C18 H17 N1 O2

MOL WT : 279.34

------------------------------ 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) = 2.03

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

Boiling Pt (deg C): 453.84 (Adapted Stein & Brown method)

Melting Pt (deg C): 182.86 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.05E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 1.41E-008 (Modified Grain method)

Subcooled liquid VP: 4.67E-009 mm Hg (25 deg C, Mod-Grain method)

: 6.22E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 298.6

log Kow used: 2.03 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 713.8 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Amides

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

Bond Method : 3.68E-011 atm-m3/mole (3.73E-006 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: 1.292E-013 atm-m3/mole (1.310E-008 Pa-m3/mole)

VP: 1.05E-010 mm Hg (source: MPBPVP)

WS: 299 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.03 (KowWin est)

Log Kaw used: -8.823 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.853

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2943

Biowin2 (Non-Linear Model) : 0.9991

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6568 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7208 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2603

Biowin6 (MITI Non-Linear Model): 0.0940

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3120

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): 6.23E-007 Pa (4.67E-009 mm Hg)

Log Koa (Koawin est ): 10.853

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

Mackay model : 4.82

Octanol/air (Koa) model: 0.0175

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.994

Mackay model : 0.997

Octanol/air (Koa) model: 0.583

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 88.1265 E-12 cm3/molecule-sec

Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.456 Hrs

Ozone Reaction:

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

Half-Life = 0.084 Days (at 7E11 mol/cm3)

Half-Life = 2.015 Hrs

Fraction sorbed to airborne particulates (phi):

0.996 (Junge-Pankow, Mackay avg)

0.583 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1369 L/kg (MCI method)

Log Koc: 3.136 (MCI method)

Koc : 38.83 L/kg (Kow method)

Log Koc: 1.589 (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 = 1.006 (BCF = 10.15 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6127 days (HL = 0.02439 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.659 (BCF = 4.562)

Log BAF Arnot-Gobas method (upper trophic) = 0.659 (BAF = 4.562)

log Kow used: 2.03 (estimated)

Volatilization from Water:

Henry LC: 3.68E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.659E+007 hours (1.108E+006 days)

Half-Life from Model Lake : 2.901E+008 hours (1.209E+007 days)

Removal In Wastewater Treatment:

Total removal: 2.27 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.18 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 0.0278 1.19 1000

Water 15 900 1000

Soil 83.8 1.8e+003 1000

Sediment 1.15 8.1e+003 0

Persistence Time: 1.33e+003 hr

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