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CAS Number: 97073-08-0

SMILES : CCC(=O)c1c(cc2n1CCC2)C

CHEM :

MOL FOR: C11 H15 N1 O1

MOL WT : 177.25

------------------------------ 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) = 3.07

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

Boiling Pt (deg C): 274.87 (Adapted Stein & Brown method)

Melting Pt (deg C): 72.04 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00264 (Modified Grain method)

VP (Pa, 25 deg C) : 0.352 (Modified Grain method)

Subcooled liquid VP: 0.00733 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 135.4

log Kow used: 3.07 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 788.64 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Pyrazoles/Pyrroles

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

Bond Method : 3.34E-007 atm-m3/mole (3.38E-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: 4.547E-006 atm-m3/mole (4.608E-001 Pa-m3/mole)

VP: 0.00264 mm Hg (source: MPBPVP)

WS: 135 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.07 (KowWin est)

Log Kaw used: -4.865 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.935

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7793

Biowin2 (Non-Linear Model) : 0.7673

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6353 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4327 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3858

Biowin6 (MITI Non-Linear Model): 0.3698

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4384

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): 0.977 Pa (0.00733 mm Hg)

Log Koa (Koawin est ): 7.935

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

Mackay model : 3.07E-006

Octanol/air (Koa) model: 2.11E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000111

Mackay model : 0.000246

Octanol/air (Koa) model: 0.00169

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 203.7417 E-12 cm3/molecule-sec

Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.630 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000178 (Junge-Pankow, Mackay avg)

0.00169 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 527 L/kg (MCI method)

Log Koc: 2.722 (MCI method)

Koc : 658.9 L/kg (Kow method)

Log Koc: 2.819 (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 = 1.108 (BCF = 12.83 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0805 days (HL = 1.204 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.001 (BCF = 100.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.001 (BAF = 100.1)

log Kow used: 3.07 (estimated)

Volatilization from Water:

Henry LC: 3.34E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2335 hours (97.3 days)

Half-Life from Model Lake : 2.559E+004 hours (1066 days)

Removal In Wastewater Treatment:

Total removal: 6.35 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.20 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0575 1.26 1000

Water 19.1 900 1000

Soil 80.3 1.8e+003 1000

Sediment 0.556 8.1e+003 0

Persistence Time: 1.03e+003 hr

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