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CAS Number: 91-02-1

SMILES : O=C(c(cccc1)c1)c(nccc2)c2

CHEM : Methanone, phenyl-2-pyridinyl-

MOL FOR: C12 H9 N1 O1

MOL WT : 183.21

------------------------------ 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) = 1.96

Log Kow (Exper. database match) = 1.88

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

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

Boiling Pt (deg C): 306.29 (Adapted Stein & Brown method)

Melting Pt (deg C): 85.50 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000552 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0736 (Modified Grain method)

MP (exp database): 42 deg C

BP (exp database): 317 deg C

Subcooled liquid VP: 0.000788 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1317

log Kow used: 1.88 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 25146 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.54E-009 atm-m3/mole (2.58E-004 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: 1.010E-007 atm-m3/mole (1.024E-002 Pa-m3/mole)

VP: 0.000552 mm Hg (source: MPBPVP)

WS: 1.32E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.88 (exp database)

Log Kaw used: -6.984 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.864

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6407

Biowin2 (Non-Linear Model) : 0.5287

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5797 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5473 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3253

Biowin6 (MITI Non-Linear Model): 0.2127

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4446

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): 0.105 Pa (0.000788 mm Hg)

Log Koa (Koawin est ): 8.864

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

Mackay model : 2.86E-005

Octanol/air (Koa) model: 0.000179

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00103

Mackay model : 0.00228

Octanol/air (Koa) model: 0.0142

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 2.1147 E-12 cm3/molecule-sec

Half-Life = 5.058 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 60.694 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00165 (Junge-Pankow, Mackay avg)

0.0142 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 559.4 L/kg (MCI method)

Log Koc: 2.748 (MCI method)

Koc : 217.2 L/kg (Kow method)

Log Koc: 2.337 (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 = 0.322 (BCF = 2.101 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1448 days (HL = 0.07165 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.772 (BCF = 5.921)

Log BAF Arnot-Gobas method (upper trophic) = 0.772 (BAF = 5.921)

log Kow used: 1.88 (expkow database)

Volatilization from Water:

Henry LC: 2.54E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.12E+005 hours (1.3E+004 days)

Half-Life from Model Lake : 3.404E+006 hours (1.418E+005 days)

Removal In Wastewater Treatment:

Total removal: 2.15 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.05 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 0.019 121 1000

Water 12.4 900 1000

Soil 87.1 1.8e+003 1000

Sediment 0.384 8.1e+003 0

Persistence Time: 1.79e+003 hr

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