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CAS Number: 18433-97-1
SMILES : n(c(c(nc1C)CCC)C)c1
CHEM : Pyrazine, 2,5-dimethyl-3-propyl-
MOL FOR: C9 H14 N2
MOL WT : 150.23
------------------------------ 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) = 2.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 228.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 42.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0549 (Modified Grain method)
VP (Pa, 25 deg C) : 7.31 (Modified Grain method)
Subcooled liquid VP: 0.0798 mm Hg (25 deg C, Mod-Grain method)
: 10.6 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 488.9
log Kow used: 2.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2279.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.91E-006 atm-m3/mole (7.00E-001 Pa-m3/mole)
Group Method: 3.88E-008 atm-m3/mole (3.93E-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: 2.220E-005 atm-m3/mole (2.249E+000 Pa-m3/mole)
VP: 0.0549 mm Hg (source: MPBPVP)
WS: 489 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.56 (KowWin est)
Log Kaw used: -3.549 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.109
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8400
Biowin2 (Non-Linear Model) : 0.9313
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6426 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4254 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3505
Biowin6 (MITI Non-Linear Model): 0.3203
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1783
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): 10.6 Pa (0.0798 mm Hg)
Log Koa (Koawin est ): 6.109
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.82E-007
Octanol/air (Koa) model: 3.16E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.02E-005
Mackay model : 2.26E-005
Octanol/air (Koa) model: 2.52E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.5659 E-12 cm3/molecule-sec
Half-Life = 2.343 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.111 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.64E-005 (Junge-Pankow, Mackay avg)
2.52E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 540.9 L/kg (MCI method)
Log Koc: 2.733 (MCI method)
Koc : 549 L/kg (Kow method)
Log Koc: 2.740 (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 = 1.359 (BCF = 22.85 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5752 days (HL = 0.266 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.449 (BCF = 28.13)
Log BAF Arnot-Gobas method (upper trophic) = 1.449 (BAF = 28.13)
log Kow used: 2.56 (estimated)
Volatilization from Water:
Henry LC: 6.91E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 105.1 hours (4.379 days)
Half-Life from Model Lake : 1249 hours (52.06 days)
Removal In Wastewater Treatment:
Total removal: 3.65 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.17 percent
Total to Air: 0.38 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.45 56.2 1000
Water 18.6 900 1000
Soil 79.4 1.8e+003 1000
Sediment 0.556 8.1e+003 0
Persistence Time: 1.04e+003 hr