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CAS Number:
SMILES : Cc1nc2ccccc2nc1CCCC
CHEM : 2-butyl-3-methylquinoxaline
MOL FOR: C13 H16 N2
MOL WT : 200.29
------------------------------ 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) = 3.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 325.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 104.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.49E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0113 (Modified Grain method)
Subcooled liquid VP: 0.000511 mm Hg (25 deg C, Mod-Grain method)
: 0.0681 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 31.14
log Kow used: 3.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 52.424 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.12E-007 atm-m3/mole (8.23E-002 Pa-m3/mole)
Group Method: 3.79E-008 atm-m3/mole (3.84E-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: 7.185E-007 atm-m3/mole (7.280E-002 Pa-m3/mole)
VP: 8.49E-005 mm Hg (source: MPBPVP)
WS: 31.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.68 (KowWin est)
Log Kaw used: -4.479 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.159
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8700
Biowin2 (Non-Linear Model) : 0.9594
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9052 (weeks )
Biowin4 (Primary Survey Model) : 3.6908 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2342
Biowin6 (MITI Non-Linear Model): 0.1525
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3845
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): 0.0681 Pa (0.000511 mm Hg)
Log Koa (Koawin est ): 8.159
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.4E-005
Octanol/air (Koa) model: 3.54E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00159
Mackay model : 0.00351
Octanol/air (Koa) model: 0.00282
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.2391 E-12 cm3/molecule-sec
Half-Life = 1.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.535 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00255 (Junge-Pankow, Mackay avg)
0.00282 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6509 L/kg (MCI method)
Log Koc: 3.813 (MCI method)
Koc : 2286 L/kg (Kow method)
Log Koc: 3.359 (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 = 2.098 (BCF = 125.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7485 days (HL = 0.1784 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.820 (BCF = 66.06)
Log BAF Arnot-Gobas method (upper trophic) = 1.820 (BAF = 66.06)
log Kow used: 3.68 (estimated)
Volatilization from Water:
Henry LC: 8.12E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1022 hours (42.58 days)
Half-Life from Model Lake : 1.127E+004 hours (469.4 days)
Removal In Wastewater Treatment:
Total removal: 17.85 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.59 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.56 25.1 1000
Water 22.2 360 1000
Soil 71.9 720 1000
Sediment 4.38 3.24e+003 0
Persistence Time: 516 hr