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CAS Number:
SMILES : Cc1c(nc(c(n1)CC(C)C)C)CC(C)C
CHEM : 2,5-dimethyl-3,6-bis(2-methylpropyl)pyrazine
MOL FOR: C14 H24 N2
MOL WT : 220.36
------------------------------ 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) = 4.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 292.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 80.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00086 (Modified Grain method)
VP (Pa, 25 deg C) : 0.115 (Modified Grain method)
Subcooled liquid VP: 0.00292 mm Hg (25 deg C, Mod-Grain method)
: 0.389 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.116
log Kow used: 4.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19.923 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.37E-005 atm-m3/mole (2.40E+000 Pa-m3/mole)
Group Method: 3.38E-007 atm-m3/mole (3.42E-002 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: 1.178E-004 atm-m3/mole (1.194E+001 Pa-m3/mole)
VP: 0.00086 mm Hg (source: MPBPVP)
WS: 2.12 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.93 (KowWin est)
Log Kaw used: -3.014 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.944
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8613
Biowin2 (Non-Linear Model) : 0.8992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4128 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2557 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0716
Biowin6 (MITI Non-Linear Model): 0.0268
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8010
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): 0.389 Pa (0.00292 mm Hg)
Log Koa (Koawin est ): 7.944
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.71E-006
Octanol/air (Koa) model: 2.16E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000278
Mackay model : 0.000616
Octanol/air (Koa) model: 0.00172
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.2394 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):
0.000447 (Junge-Pankow, Mackay avg)
0.00172 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7233 L/kg (MCI method)
Log Koc: 3.859 (MCI method)
Koc : 1.123E+004 L/kg (Kow method)
Log Koc: 4.050 (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 = 2.919 (BCF = 830.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1244 days (HL = 0.7509 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.481 (BCF = 302.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.482 (BAF = 303.3)
log Kow used: 4.93 (estimated)
Volatilization from Water:
Henry LC: 2.37E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 38.19 hours (1.591 days)
Half-Life from Model Lake : 541.1 hours (22.54 days)
Removal In Wastewater Treatment:
Total removal: 75.48 percent
Total biodegradation: 0.66 percent
Total sludge adsorption: 74.55 percent
Total to Air: 0.26 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.873 25.1 1000
Water 15 900 1000
Soil 77.8 1.8e+003 1000
Sediment 6.28 8.1e+003 0
Persistence Time: 1.11e+003 hr