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CAS Number:
SMILES : Cc1nccnc1C(C)C
CHEM : 2-isopropyl-3-methylpyrazine
MOL FOR: C8 H12 N2
MOL WT : 136.20
------------------------------ 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) = 1.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 197.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.368 (Modified Grain method)
VP (Pa, 25 deg C) : 49.1 (Modified Grain method)
Subcooled liquid VP: 0.373 mm Hg (25 deg C, Mod-Grain method)
: 49.8 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1901
log Kow used: 1.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11613 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.26E-006 atm-m3/mole (6.35E-001 Pa-m3/mole)
Group Method: 2.74E-008 atm-m3/mole (2.78E-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: 3.469E-005 atm-m3/mole (3.515E+000 Pa-m3/mole)
VP: 0.368 mm Hg (source: MPBPVP)
WS: 1.9E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.94 (KowWin est)
Log Kaw used: -3.592 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.532
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7920
Biowin2 (Non-Linear Model) : 0.9028
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7485 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5142 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3559
Biowin6 (MITI Non-Linear Model): 0.3641
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0329
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): 49.7 Pa (0.373 mm Hg)
Log Koa (Koawin est ): 5.532
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.03E-008
Octanol/air (Koa) model: 8.36E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.18E-006
Mackay model : 4.83E-006
Octanol/air (Koa) model: 6.68E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.1331 E-12 cm3/molecule-sec
Half-Life = 3.414 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 40.966 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.5E-006 (Junge-Pankow, Mackay avg)
6.68E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 289.3 L/kg (MCI method)
Log Koc: 2.461 (MCI method)
Koc : 249.2 L/kg (Kow method)
Log Koc: 2.397 (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 = 0.949 (BCF = 8.899 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4600 days (HL = 0.3467 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.962 (BCF = 9.163)
Log BAF Arnot-Gobas method (upper trophic) = 0.962 (BAF = 9.163)
log Kow used: 1.94 (estimated)
Volatilization from Water:
Henry LC: 6.26E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 110.3 hours (4.598 days)
Half-Life from Model Lake : 1302 hours (54.23 days)
Removal In Wastewater Treatment:
Total removal: 2.54 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.09 percent
Total to Air: 0.35 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.8 81.9 1000
Water 19.9 900 1000
Soil 78 1.8e+003 1000
Sediment 0.325 8.1e+003 0
Persistence Time: 1.02e+003 hr