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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

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