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CAS Number: 70303-42-3
SMILES : Cc1cnc(c(n1)C)CC(C)C
CHEM : 3,5-dimethyl-2-(2-methylpropyl)pyrazine
MOL FOR: C10 H16 N2
MOL WT : 164.25
------------------------------ 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) = 2.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 235.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 45.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0361 (Modified Grain method)
VP (Pa, 25 deg C) : 4.81 (Modified Grain method)
Subcooled liquid VP: 0.0551 mm Hg (25 deg C, Mod-Grain method)
: 7.35 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 185.9
log Kow used: 2.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1213.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.18E-006 atm-m3/mole (9.30E-001 Pa-m3/mole)
Group Method: 6.58E-008 atm-m3/mole (6.67E-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: 4.197E-005 atm-m3/mole (4.252E+000 Pa-m3/mole)
VP: 0.0361 mm Hg (source: MPBPVP)
WS: 186 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.98 (KowWin est)
Log Kaw used: -3.426 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.406
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8334
Biowin2 (Non-Linear Model) : 0.9174
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6116 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4052 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2091
Biowin6 (MITI Non-Linear Model): 0.1588
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4497
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): 7.35 Pa (0.0551 mm Hg)
Log Koa (Koawin est ): 6.406
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.08E-007
Octanol/air (Koa) model: 6.25E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.47E-005
Mackay model : 3.27E-005
Octanol/air (Koa) model: 5E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.0513 E-12 cm3/molecule-sec
Half-Life = 1.768 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.211 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.37E-005 (Junge-Pankow, Mackay avg)
5E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 829.1 L/kg (MCI method)
Log Koc: 2.919 (MCI method)
Koc : 937.2 L/kg (Kow method)
Log Koc: 2.972 (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 = 1.634 (BCF = 43.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4531 days (HL = 0.3523 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.773 (BCF = 59.36)
Log BAF Arnot-Gobas method (upper trophic) = 1.773 (BAF = 59.36)
log Kow used: 2.98 (estimated)
Volatilization from Water:
Henry LC: 9.18E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 83.05 hours (3.46 days)
Half-Life from Model Lake : 1013 hours (42.23 days)
Removal In Wastewater Treatment:
Total removal: 6.00 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.39 percent
Total to Air: 0.49 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.24 42.4 1000
Water 17.9 900 1000
Soil 80 1.8e+003 1000
Sediment 0.822 8.1e+003 0
Persistence Time: 1.05e+003 hr