SMILES : CC(=O)c1nc(C)cnc1C
CHEM : Ethanone, 1-(3,?-dimethylpyrazinyl)-
CAS NUM: 072797-17-2
MOL FOR: C8 H10 N2 O1
MOL WT : 150.18
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
Subcooled liquid VP: 0.0331 mm Hg (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 v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.47E-009 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.662E-007 atm-m3/mole
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 = 0.6842 E-12 cm3/molecule-sec
Half-Life = 15.632 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 3.95E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 13.41
Log Koc: 1.127
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
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: 1.663E+005 hours (6931 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 0.0865 375 1000
Water 43.3 900 1000
Soil 56.5 1.8e+003 1000
Sediment 0.0874 8.1e+003 0
Persistence Time: 1.01e+003 hr