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CAS Number: 56891-99-7
SMILES : O(c(ncc(n1)C(C)C)c1)C
CHEM : Pyrazine, 2-methoxy-5-(1-methylethyl)-
MOL FOR: C8 H12 N2 O1
MOL WT : 152.20
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 2.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 217.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 34.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.113 (Modified Grain method)
VP (Pa, 25 deg C) : 15 (Modified Grain method)
Subcooled liquid VP: 0.136 mm Hg (25 deg C, Mod-Grain method)
: 18.2 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 698.6
log Kow used: 2.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20472 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.06E-006 atm-m3/mole (3.10E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.239E-005 atm-m3/mole (3.282E+000 Pa-m3/mole)
VP: 0.113 mm Hg (source: MPBPVP)
WS: 699 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.37 (KowWin est)
Log Kaw used: -3.903 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.273
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8617
Biowin2 (Non-Linear Model) : 0.9752
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7299 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6367 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4625
Biowin6 (MITI Non-Linear Model): 0.5039
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5032
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): 18.1 Pa (0.136 mm Hg)
Log Koa (Koawin est ): 6.273
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.65E-007
Octanol/air (Koa) model: 4.6E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.98E-006
Mackay model : 1.32E-005
Octanol/air (Koa) model: 3.68E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.1566 E-12 cm3/molecule-sec
Half-Life = 1.737 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.848 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.61E-006 (Junge-Pankow, Mackay avg)
3.68E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 113.2 L/kg (MCI method)
Log Koc: 2.054 (MCI method)
Koc : 490.2 L/kg (Kow method)
Log Koc: 2.690 (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 v3.01):
Log BCF from regression-based method = 1.232 (BCF = 17.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2843 days (HL = 0.5196 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.354 (BCF = 22.6)
Log BAF Arnot-Gobas method (upper trophic) = 1.354 (BAF = 22.6)
log Kow used: 2.37 (estimated)
Volatilization from Water:
Henry LC: 3.06E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 237.3 hours (9.888 days)
Half-Life from Model Lake : 2692 hours (112.2 days)
Removal In Wastewater Treatment:
Total removal: 2.94 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.67 percent
Total to Air: 0.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.35 41.7 1000
Water 23.6 900 1000
Soil 74.9 1.8e+003 1000
Sediment 0.174 8.1e+003 0
Persistence Time: 939 hr