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CAS Num: 054300-08-2

SMILES : O=C(c1c(nc(cn1)C)C)C

CHEM : Ethanone, 1-(3,5-dimethylpyrazinyl)-

MOL FOR: C8 H10 N2 O1

MOL WT : 150.18

------------------------------ 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) = 0.72

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

Boiling Pt (deg C): 245.73 (Adapted Stein & Brown method)

Melting Pt (deg C): 60.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0156 (Modified Grain method)

VP (Pa, 25 deg C) : 2.08 (Modified Grain method)

Subcooled liquid VP: 0.0331 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.855e+004

log Kow used: 0.72 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.7052e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.47E-009 atm-m3/mole (6.56E-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: 1.662E-007 atm-m3/mole (1.684E-002 Pa-m3/mole)

VP: 0.0156 mm Hg (source: MPBPVP)

WS: 1.86E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.72 (KowWin est)

Log Kaw used: -6.578 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.298

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7922

Biowin2 (Non-Linear Model) : 0.8288

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6951 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4718 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4746

Biowin6 (MITI Non-Linear Model): 0.4446

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4744

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): 4.41 Pa (0.0331 mm Hg)

Log Koa (Koawin est ): 7.298

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

Mackay model : 6.8E-007

Octanol/air (Koa) model: 4.88E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.46E-005

Mackay model : 5.44E-005

Octanol/air (Koa) model: 0.00039

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 1.8029 E-12 cm3/molecule-sec

Half-Life = 5.933 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 71.191 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.95E-005 (Junge-Pankow, Mackay avg)

0.00039 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 34.49 L/kg (MCI method)

Log Koc: 1.538 (MCI method)

Koc : 82.67 L/kg (Kow method)

Log Koc: 1.917 (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) = -1.1891 days (HL = 0.0647 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.110 (BCF = 1.288)

Log BAF Arnot-Gobas method (upper trophic) = 0.110 (BAF = 1.288)

log Kow used: 0.72 (estimated)

Volatilization from Water:

Henry LC: 6.47E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.109E+005 hours (4621 days)

Half-Life from Model Lake : 1.21E+006 hours (5.041E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.78 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 0.0627 142 1000

Water 24.6 900 1000

Soil 75.2 1.8e+003 1000

Sediment 0.0873 8.1e+003 0

Persistence Time: 1.36e+003 hr

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