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CAS Number: 38028-67-0
SMILES : n1c(OCC)cncc1
CHEM : 2-Ethoxypyrazine
MOL FOR: C6 H8 N2 O1
MOL WT : 124.14
------------------------------ 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) = 1.41
Log Kow (Exper. database match) = 1.28
Exper. Ref: YAMAGAMI,C ET AL. (1990A)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 190.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.584 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 77.9 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7817
log Kow used: 1.28 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1503e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.09E-006 atm-m3/mole (2.12E-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: 1.220E-005 atm-m3/mole (1.236E+000 Pa-m3/mole)
VP: 0.584 mm Hg (source: MPBPVP)
WS: 7.82E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.28 (exp database)
Log Kaw used: -4.068 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.348
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8204
Biowin2 (Non-Linear Model) : 0.9705
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8667 (weeks )
Biowin4 (Primary Survey Model) : 3.7457 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6125
Biowin6 (MITI Non-Linear Model): 0.7453
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6742
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 70.9 Pa (0.532 mm Hg)
Log Koa (Koawin est ): 5.348
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.23E-008
Octanol/air (Koa) model: 5.47E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.53E-006
Mackay model : 3.38E-006
Octanol/air (Koa) model: 4.38E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.7100 E-12 cm3/molecule-sec
Half-Life = 1.228 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.736 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.46E-006 (Junge-Pankow, Mackay avg)
4.38E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 43.11 L/kg (MCI method)
Log Koc: 1.635 (MCI method)
Koc : 122.3 L/kg (Kow method)
Log Koc: 2.087 (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 = 0.512 (BCF = 3.247 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4630 days (HL = 0.3444 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.442 (BCF = 2.769)
Log BAF Arnot-Gobas method (upper trophic) = 0.442 (BAF = 2.769)
log Kow used: 1.28 (expkow database)
Volatilization from Water:
Henry LC: 2.09E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 313.3 hours (13.05 days)
Half-Life from Model Lake : 3511 hours (146.3 days)
Removal In Wastewater Treatment:
Total removal: 2.04 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.28 29.5 1000
Water 30.8 360 1000
Soil 66.8 720 1000
Sediment 0.111 3.24e+003 0
Persistence Time: 433 hr