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CAS Number: 1129-30-2

SMILES : n1c(C(=O)C)cccc1C(=O)C

CHEM : 1-(6-acetylpyridin-2-yl)ethanone

MOL FOR: C9 H9 N1 O2

MOL WT : 163.18

------------------------------ 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) = 0.17

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

Boiling Pt (deg C): 271.04 (Adapted Stein & Brown method)

Melting Pt (deg C): 65.54 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00374 (Modified Grain method)

VP (Pa, 25 deg C) : 0.498 (Modified Grain method)

Subcooled liquid VP: 0.00896 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 4.778e+004

log Kow used: 0.17 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.34E-011 atm-m3/mole (2.37E-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: 1.681E-008 atm-m3/mole (1.703E-003 Pa-m3/mole)

VP: 0.00374 mm Hg (source: MPBPVP)

WS: 4.78E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.17 (KowWin est)

Log Kaw used: -9.019 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.189

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5290

Biowin2 (Non-Linear Model) : 0.1356

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5794 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5491 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4541

Biowin6 (MITI Non-Linear Model): 0.3592

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2479

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): 1.19 Pa (0.00896 mm Hg)

Log Koa (Koawin est ): 9.189

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

Mackay model : 2.51E-006

Octanol/air (Koa) model: 0.000379

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.07E-005

Mackay model : 0.000201

Octanol/air (Koa) model: 0.0295

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 0.5115 E-12 cm3/molecule-sec

Half-Life = 20.912 Days (12-hr day; 1.5E6 OH/cm3)

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000146 (Junge-Pankow, Mackay avg)

0.0295 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 38.61 L/kg (Kow method)

Log Koc: 1.587 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8775 days (HL = 0.01326 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.024 (BCF = 0.9468)

Log BAF Arnot-Gobas method (upper trophic) = -0.024 (BAF = 0.9468)

log Kow used: 0.17 (estimated)

Volatilization from Water:

Henry LC: 2.34E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.196E+007 hours (1.332E+006 days)

Half-Life from Model Lake : 3.487E+008 hours (1.453E+007 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.000278 502 1000

Water 35 900 1000

Soil 64.9 1.8e+003 1000

Sediment 0.0835 8.1e+003 0

Persistence Time: 1.15e+003 hr

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