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CAS Num: 001122-54-9
SMILES : O=C(c(ccnc1)c1)C
CHEM : Ethanone, 1-(4-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) = 0.48
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): 0.197 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 26.3 (Mean VP of Antoine & Grain methods)
MP (exp database): 16 deg C
BP (exp database): 212 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.868e+004
log Kow used: 0.48 (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: 6.28E-08 atm-m3/mole (6.36E-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: 8.118E-007 atm-m3/mole (8.226E-002 Pa-m3/mole)
VP: 0.197 mm Hg (source: MPBPVP)
WS: 3.87E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.48 (exp database)
Log Kaw used: -5.590 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.070
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): 24.3 Pa (0.182 mm Hg)
Log Koa (Koawin est ): 6.070
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.24E-007
Octanol/air (Koa) model: 2.88E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.47E-006
Mackay model : 9.89E-006
Octanol/air (Koa) model: 2.31E-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):
7.18E-006 (Junge-Pankow, Mackay avg)
2.31E-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 : 36.52 L/kg (Kow method)
Log Koc: 1.563 (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) = -1.4718 days (HL = 0.03375 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.032 (BCF = 1.076)
Log BAF Arnot-Gobas method (upper trophic) = 0.032 (BAF = 1.076)
log Kow used: 0.48 (expkow database)
Volatilization from Water:
Henry LC: 6.28E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.026E+004 hours (427.6 days)
Half-Life from Model Lake : 1.12E+005 hours (4669 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 0.573 584 1000
Water 28.2 900 1000
Soil 71.2 1.8e+003 1000
Sediment 0.0879 8.1e+003 0
Persistence Time: 1.19e+003 hr