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CAS Number:
SMILES : CC(=C)c1nccc(c1)C(=O)C
CHEM : 4-acetyl-2-isopropenylpyridine
MOL FOR: C10 H11 N1 O1
MOL WT : 161.21
------------------------------ 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) = 1.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 248.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 45.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0181 (Modified Grain method)
VP (Pa, 25 deg C) : 2.41 (Modified Grain method)
Subcooled liquid VP: 0.028 mm Hg (25 deg C, Mod-Grain method)
: 3.74 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1506
log Kow used: 1.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 64415 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.03E-008 atm-m3/mole (1.05E-003 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: 2.549E-006 atm-m3/mole (2.583E-001 Pa-m3/mole)
VP: 0.0181 mm Hg (source: MPBPVP)
WS: 1.51E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.93 (KowWin est)
Log Kaw used: -6.376 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.306
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5231
Biowin2 (Non-Linear Model) : 0.2024
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6063 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5742 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3547
Biowin6 (MITI Non-Linear Model): 0.2145
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4928
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): 3.73 Pa (0.028 mm Hg)
Log Koa (Koawin est ): 8.306
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.04E-007
Octanol/air (Koa) model: 4.97E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.9E-005
Mackay model : 6.43E-005
Octanol/air (Koa) model: 0.00396
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.9551 E-12 cm3/molecule-sec
Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.470 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Fraction sorbed to airborne particulates (phi):
4.67E-005 (Junge-Pankow, Mackay avg)
0.00396 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 122.1 L/kg (MCI method)
Log Koc: 2.087 (MCI method)
Koc : 231.5 L/kg (Kow method)
Log Koc: 2.365 (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 = 0.358 (BCF = 2.281 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9511 days (HL = 0.1119 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.869 (BCF = 7.39)
Log BAF Arnot-Gobas method (upper trophic) = 0.869 (BAF = 7.39)
log Kow used: 1.93 (estimated)
Volatilization from Water:
Henry LC: 1.03E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.217E+004 hours (3007 days)
Half-Life from Model Lake : 7.875E+005 hours (3.281E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.19 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.09 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 0.0391 1.43 1000
Water 20.1 900 1000
Soil 79.7 1.8e+003 1000
Sediment 0.158 8.1e+003 0
Persistence Time: 1.17e+003 hr