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CAS Num: 068739-00-4
SMILES : CCc1cnc(cn1)OC
CHEM : Pyrazine, 2-ethyl-5(or 6)-methoxy-
MOL FOR: C7 H10 N2 O1
MOL WT : 138.17
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 210.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 31.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.174 (Modified Grain method)
VP (Pa, 25 deg C) : 23.2 (Modified Grain method)
Subcooled liquid VP: 0.199 mm Hg (25 deg C, Mod-Grain method)
: 26.6 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1824
log Kow used: 1.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 38189 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.31E-006 atm-m3/mole (2.34E-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: 1.734E-005 atm-m3/mole (1.757E+000 Pa-m3/mole)
VP: 0.174 mm Hg (source: MPBPVP)
WS: 1.82E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.95 (KowWin est)
Log Kaw used: -4.025 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.975
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8683
Biowin2 (Non-Linear Model) : 0.9796
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7609 (weeks )
Biowin4 (Primary Survey Model) : 3.6570 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4579
Biowin6 (MITI Non-Linear Model): 0.5035
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5423
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): 26.5 Pa (0.199 mm Hg)
Log Koa (Koawin est ): 5.975
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.13E-007
Octanol/air (Koa) model: 2.32E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.08E-006
Mackay model : 9.05E-006
Octanol/air (Koa) model: 1.85E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.0212 E-12 cm3/molecule-sec
Half-Life = 2.130 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.562 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.56E-006 (Junge-Pankow, Mackay avg)
1.85E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 72.4 L/kg (MCI method)
Log Koc: 1.860 (MCI method)
Koc : 287.1 L/kg (Kow method)
Log Koc: 2.458 (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 = 0.957 (BCF = 9.055 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4954 days (HL = 0.3196 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.968 (BCF = 9.286)
Log BAF Arnot-Gobas method (upper trophic) = 0.968 (BAF = 9.286)
log Kow used: 1.95 (estimated)
Volatilization from Water:
Henry LC: 2.31E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 299.1 hours (12.46 days)
Half-Life from Model Lake : 3362 hours (140.1 days)
Removal In Wastewater Treatment:
Total removal: 2.33 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.10 percent
Total to Air: 0.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.01 51.1 1000
Water 28.3 360 1000
Soil 68.6 720 1000
Sediment 0.135 3.24e+003 0
Persistence Time: 455 hr