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CAS Num: 013708-12-8
SMILES : n(c(c(nc1)ccc2)c2C)c1
CHEM : Quinoxaline, 5-methyl-
MOL FOR: C9 H8 N2
MOL WT : 144.18
------------------------------ 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) = 1.66
Log Kow (Exper. database match) = 2.04
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 265.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 64.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0051 (Modified Grain method)
VP (Pa, 25 deg C) : 0.68 (Modified Grain method)
BP (exp database): 120 @ 15 mm Hg deg C
Subcooled liquid VP: 0.0119 mm Hg (25 deg C, Mod-Grain method)
: 1.58 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1456
log Kow used: 2.04 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5166.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.14E-007 atm-m3/mole (3.19E-002 Pa-m3/mole)
Group Method: 6.89E-009 atm-m3/mole (6.99E-004 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.645E-007 atm-m3/mole (6.733E-002 Pa-m3/mole)
VP: 0.0051 mm Hg (source: MPBPVP)
WS: 1.46E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.04 (exp database)
Log Kaw used: -4.892 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.932
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7336
Biowin2 (Non-Linear Model) : 0.8232
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8057 (weeks )
Biowin4 (Primary Survey Model) : 3.5712 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3658
Biowin6 (MITI Non-Linear Model): 0.3255
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): 1.59 Pa (0.0119 mm Hg)
Log Koa (Koawin est ): 6.932
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.89E-006
Octanol/air (Koa) model: 2.1E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.83E-005
Mackay model : 0.000151
Octanol/air (Koa) model: 0.000168
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.3572 E-12 cm3/molecule-sec
Half-Life = 1.997 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.959 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00011 (Junge-Pankow, Mackay avg)
0.000168 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 640.4 L/kg (MCI method)
Log Koc: 2.806 (MCI method)
Koc : 283.1 L/kg (Kow method)
Log Koc: 2.452 (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 = 1.013 (BCF = 10.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0127 days (HL = 0.09711 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.930 (BCF = 8.509)
Log BAF Arnot-Gobas method (upper trophic) = 0.930 (BAF = 8.509)
log Kow used: 2.04 (expkow database)
Volatilization from Water:
Henry LC: 3.14E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2240 hours (93.34 days)
Half-Life from Model Lake : 2.454E+004 hours (1022 days)
Removal In Wastewater Treatment:
Total removal: 2.30 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.19 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.82 47.9 1000
Water 21.8 360 1000
Soil 75.8 720 1000
Sediment 0.527 3.24e+003 0
Persistence Time: 551 hr