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CAS Number:
SMILES : CCc1nc2ccccc2nc1C
CHEM : 2-ethyl-3-methylquinoxaline
MOL FOR: C11 H12 N2
MOL WT : 172.23
------------------------------ 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) = 2.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 297.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 86.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000579 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0772 (Modified Grain method)
Subcooled liquid VP: 0.00227 mm Hg (25 deg C, Mod-Grain method)
: 0.303 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 295.7
log Kow used: 2.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 534.61 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.61E-007 atm-m3/mole (4.67E-002 Pa-m3/mole)
Group Method: 1.90E-008 atm-m3/mole (1.92E-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: 4.437E-007 atm-m3/mole (4.496E-002 Pa-m3/mole)
VP: 0.000579 mm Hg (source: MPBPVP)
WS: 296 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.70 (KowWin est)
Log Kaw used: -4.725 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.425
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7749
Biowin2 (Non-Linear Model) : 0.8478
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6689 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4622 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2188
Biowin6 (MITI Non-Linear Model): 0.1463
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1188
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): 0.303 Pa (0.00227 mm Hg)
Log Koa (Koawin est ): 7.425
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.91E-006
Octanol/air (Koa) model: 6.53E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000358
Mackay model : 0.000792
Octanol/air (Koa) model: 0.000522
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.4624 E-12 cm3/molecule-sec
Half-Life = 1.433 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.200 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000575 (Junge-Pankow, Mackay avg)
0.000522 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1960 L/kg (MCI method)
Log Koc: 3.292 (MCI method)
Koc : 656.1 L/kg (Kow method)
Log Koc: 2.817 (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 = 1.450 (BCF = 28.17 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0610 days (HL = 0.0869 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.313 (BCF = 20.57)
Log BAF Arnot-Gobas method (upper trophic) = 1.313 (BAF = 20.57)
log Kow used: 2.70 (estimated)
Volatilization from Water:
Henry LC: 4.61E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1668 hours (69.5 days)
Half-Life from Model Lake : 1.831E+004 hours (762.8 days)
Removal In Wastewater Treatment:
Total removal: 3.84 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.70 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.767 34.4 1000
Water 16.2 900 1000
Soil 81.2 1.8e+003 1000
Sediment 1.8 8.1e+003 0
Persistence Time: 1.2e+003 hr