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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