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CAS Num: 000350-03-8

SMILES : O=C(c(cccn1)c1)C

CHEM : Ethanone, 1-(3-pyridinyl)-

MOL FOR: C7 H7 N1 O1

MOL WT : 121.14

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 0.49

Log Kow (Exper. database match) = 0.43

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 199.26 (Adapted Stein & Brown method)

Melting Pt (deg C): 23.03 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.131 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 17.5 (Mean VP of Antoine & Grain methods)

MP (exp database): 13.5 deg C

BP (exp database): 220 deg C

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

Water Solubility at 25 deg C (mg/L): 4.267e+004

log Kow used: 0.43 (expkow database)

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 : 1.28E-008 atm-m3/mole (1.30E-003 Pa-m3/mole)

Group Method: 1.23E-008 atm-m3/mole (1.24E-003 Pa-m3/mole)

Exper Database: 2.13E-08 atm-m3/mole (2.16E-003 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 4.894E-007 atm-m3/mole (4.958E-002 Pa-m3/mole)

VP: 0.131 mm Hg (source: MPBPVP)

WS: 4.27E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.43 (exp database)

Log Kaw used: -6.060 (exp database)

Log Koa (KOAWIN v1.10 estimate): 6.490

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5421

Biowin2 (Non-Linear Model) : 0.3095

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6948 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6320 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4693

Biowin6 (MITI Non-Linear Model): 0.4755

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6240

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): 16.3 Pa (0.122 mm Hg)

Log Koa (Koawin est ): 6.490

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

Mackay model : 1.84E-007

Octanol/air (Koa) model: 7.59E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.66E-006

Mackay model : 1.48E-005

Octanol/air (Koa) model: 6.07E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 0.4393 E-12 cm3/molecule-sec

Half-Life = 24.349 Days (12-hr day; 1.5E6 OH/cm3)

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.07E-005 (Junge-Pankow, Mackay avg)

6.07E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 25.51 L/kg (MCI method)

Log Koc: 1.407 (MCI method)

Koc : 34.27 L/kg (Kow method)

Log Koc: 1.535 (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) = -1.4871 days (HL = 0.03257 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.023 (BCF = 1.054)

Log BAF Arnot-Gobas method (upper trophic) = 0.023 (BAF = 1.054)

log Kow used: 0.43 (expkow database)

Volatilization from Water:

Henry LC: 2.13E-008 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 3.025E+004 hours (1261 days)

Half-Life from Model Lake : 3.301E+005 hours (1.376E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 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 0.212 584 1000

Water 27.5 900 1000

Soil 72.2 1.8e+003 1000

Sediment 0.0857 8.1e+003 0

Persistence Time: 1.27e+003 hr

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