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CAS Number: 18433-98-2
SMILES : n(cc(n1)C)c(C)c1CCC(C)C
CHEM : PYRAZINE, 2,5-DIMETHYL-3-(3-METHYLBUTYL)-
MOL FOR: C11 H18 N2
MOL WT : 178.28
------------------------------ 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) = 3.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 253.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0115 (Modified Grain method)
VP (Pa, 25 deg C) : 1.54 (Modified Grain method)
Subcooled liquid VP: 0.0222 mm Hg (25 deg C, Mod-Grain method)
: 2.96 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 60.71
log Kow used: 3.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 382.37 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.22E-005 atm-m3/mole (1.23E+000 Pa-m3/mole)
Group Method: 9.30E-008 atm-m3/mole (9.42E-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: 4.444E-005 atm-m3/mole (4.502E+000 Pa-m3/mole)
VP: 0.0115 mm Hg (source: MPBPVP)
WS: 60.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.47 (KowWin est)
Log Kaw used: -3.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.772
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8267
Biowin2 (Non-Linear Model) : 0.9010
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5806 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3849 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2168
Biowin6 (MITI Non-Linear Model): 0.1621
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4237
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): 2.96 Pa (0.0222 mm Hg)
Log Koa (Koawin est ): 6.772
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.01E-006
Octanol/air (Koa) model: 1.45E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.66E-005
Mackay model : 8.11E-005
Octanol/air (Koa) model: 0.000116
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.3836 E-12 cm3/molecule-sec
Half-Life = 1.449 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.383 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.88E-005 (Junge-Pankow, Mackay avg)
0.000116 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1511 L/kg (MCI method)
Log Koc: 3.179 (MCI method)
Koc : 1749 L/kg (Kow method)
Log Koc: 3.243 (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 = 1.958 (BCF = 90.88 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3139 days (HL = 0.4854 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.092 (BCF = 123.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.092 (BAF = 123.5)
log Kow used: 3.47 (estimated)
Volatilization from Water:
Henry LC: 1.22E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 65.44 hours (2.727 days)
Half-Life from Model Lake : 825.8 hours (34.41 days)
Removal In Wastewater Treatment:
Total removal: 12.93 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 12.15 percent
Total to Air: 0.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.1 34.8 1000
Water 17.2 900 1000
Soil 80.3 1.8e+003 1000
Sediment 1.45 8.1e+003 0
Persistence Time: 1.06e+003 hr