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CAS Number: 27610-38-4
SMILES : Cc1ncc(nc1)c2ccco2
CHEM : 2-(furan-2-yl)-5-methylpyrazine
MOL FOR: C9 H8 N2 O1
MOL WT : 160.18
------------------------------ 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) = 1.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 275.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00238 (Modified Grain method)
VP (Pa, 25 deg C) : 0.317 (Modified Grain method)
Subcooled liquid VP: 0.007 mm Hg (25 deg C, Mod-Grain method)
: 0.933 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2818
log Kow used: 1.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13356 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.47E-007 atm-m3/mole (2.50E-002 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: 1.780E-007 atm-m3/mole (1.804E-002 Pa-m3/mole)
VP: 0.00238 mm Hg (source: MPBPVP)
WS: 2.82E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.62 (KowWin est)
Log Kaw used: -4.996 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.616
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7260
Biowin2 (Non-Linear Model) : 0.7877
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7704 (weeks )
Biowin4 (Primary Survey Model) : 3.5481 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3182
Biowin6 (MITI Non-Linear Model): 0.2332
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0128
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): 0.933 Pa (0.007 mm Hg)
Log Koa (Koawin est ): 6.616
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.21E-006
Octanol/air (Koa) model: 1.01E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000116
Mackay model : 0.000257
Octanol/air (Koa) model: 8.11E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 70.9841 E-12 cm3/molecule-sec
Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.808 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000187 (Junge-Pankow, Mackay avg)
8.11E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1144 L/kg (MCI method)
Log Koc: 3.058 (MCI method)
Koc : 165.8 L/kg (Kow method)
Log Koc: 2.220 (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 = 0.737 (BCF = 5.453 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3838 days (HL = 0.4132 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.700 (BCF = 5.011)
Log BAF Arnot-Gobas method (upper trophic) = 0.700 (BAF = 5.011)
log Kow used: 1.62 (estimated)
Volatilization from Water:
Henry LC: 2.47E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3001 hours (125.1 days)
Half-Life from Model Lake : 3.285E+004 hours (1369 days)
Removal In Wastewater Treatment:
Total removal: 2.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.327 3.62 1000
Water 24.1 360 1000
Soil 74.7 720 1000
Sediment 0.956 3.24e+003 0
Persistence Time: 480 hr