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CAS Number:
SMILES : CC(C)c1nc2ccccc2nc1C
CHEM : 2-isopropyl-3-methylquinoxaline
MOL FOR: C12 H14 N2
MOL WT : 186.26
------------------------------ 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) = 3.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 302.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 88.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000409 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0545 (Modified Grain method)
Subcooled liquid VP: 0.00167 mm Hg (25 deg C, Mod-Grain method)
: 0.222 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 111.2
log Kow used: 3.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 281.36 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.12E-007 atm-m3/mole (6.20E-002 Pa-m3/mole)
Group Method: 2.62E-008 atm-m3/mole (2.66E-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: 9.014E-007 atm-m3/mole (9.134E-002 Pa-m3/mole)
VP: 0.000409 mm Hg (source: MPBPVP)
WS: 111 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.12 (KowWin est)
Log Kaw used: -4.602 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.722
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7682
Biowin2 (Non-Linear Model) : 0.8202
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6379 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4420 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2234
Biowin6 (MITI Non-Linear Model): 0.1465
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1579
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): 0.223 Pa (0.00167 mm Hg)
Log Koa (Koawin est ): 7.722
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.35E-005
Octanol/air (Koa) model: 1.29E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000486
Mackay model : 0.00108
Octanol/air (Koa) model: 0.00103
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.4559 E-12 cm3/molecule-sec
Half-Life = 1.265 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.179 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000782 (Junge-Pankow, Mackay avg)
0.00103 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3065 L/kg (MCI method)
Log Koc: 3.486 (MCI method)
Koc : 1120 L/kg (Kow method)
Log Koc: 3.049 (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 = 1.725 (BCF = 53.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8499 days (HL = 0.1413 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.613 (BCF = 41.01)
Log BAF Arnot-Gobas method (upper trophic) = 1.613 (BAF = 41.01)
log Kow used: 3.12 (estimated)
Volatilization from Water:
Henry LC: 6.12E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1307 hours (54.46 days)
Half-Life from Model Lake : 1.437E+004 hours (598.9 days)
Removal In Wastewater Treatment:
Total removal: 6.88 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.71 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 0.753 30.4 1000
Water 16.3 900 1000
Soil 80.1 1.8e+003 1000
Sediment 2.85 8.1e+003 0
Persistence Time: 1.18e+003 hr