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CAS Num: 002379-55-7
SMILES : n(c(c(nc1C)ccc2)c2)c1C
CHEM : Quinoxaline, 2,3-dimethyl-
MOL FOR: C10 H10 N2
MOL WT : 158.20
------------------------------ 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) = 2.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 281.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 77.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000861 (Modified Grain method)
VP (Pa, 25 deg C) : 0.115 (Modified Grain method)
MP (exp database): 104-106 deg C
Subcooled liquid VP: 0.00509 mm Hg (25 deg C, Mod-Grain method)
: 0.679 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 902.5
log Kow used: 2.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1691.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.47E-007 atm-m3/mole (3.52E-002 Pa-m3/mole)
Group Method: 1.23E-008 atm-m3/mole (1.24E-003 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: 1.986E-007 atm-m3/mole (2.012E-002 Pa-m3/mole)
VP: 0.000861 mm Hg (source: MPBPVP)
WS: 903 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.21 (KowWin est)
Log Kaw used: -4.848 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.058
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7816
Biowin2 (Non-Linear Model) : 0.8717
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6999 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4824 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3573
Biowin6 (MITI Non-Linear Model): 0.2796
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2892
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): 0.679 Pa (0.00509 mm Hg)
Log Koa (Koawin est ): 7.058
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.42E-006
Octanol/air (Koa) model: 2.81E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00016
Mackay model : 0.000354
Octanol/air (Koa) model: 0.000224
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.6724 E-12 cm3/molecule-sec
Half-Life = 1.603 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.236 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000257 (Junge-Pankow, Mackay avg)
0.000224 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1027 L/kg (MCI method)
Log Koc: 3.012 (MCI method)
Koc : 351.5 L/kg (Kow method)
Log Koc: 2.546 (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 = 1.126 (BCF = 13.36 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1717 days (HL = 0.06735 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.987 (BCF = 9.695)
Log BAF Arnot-Gobas method (upper trophic) = 0.987 (BAF = 9.695)
log Kow used: 2.21 (estimated)
Volatilization from Water:
Henry LC: 3.47E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2123 hours (88.48 days)
Half-Life from Model Lake : 2.327E+004 hours (969.6 days)
Removal In Wastewater Treatment:
Total removal: 2.51 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.39 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 0.761 38.5 1000
Water 16.3 900 1000
Soil 82 1.8e+003 1000
Sediment 0.931 8.1e+003 0
Persistence Time: 1.22e+003 hr