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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