SMILES : O(c(nccn1)c1)C
CHEM : Pyrazine, methoxy-
CAS NUM: 003149-28-8
MOL FOR: C5 H6 N2 O1
MOL WT : 110.12
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 0.92
Log Kow (Exper. database match) = 0.73
Exper. Ref: Yamagami,C et al. (1990a)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 169.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.6 (Mean VP of Antoine & Grain methods)
BP (exp database): 61 @ 29 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.587e+004
log Kow used: 0.73 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.5137e+005 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.57E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 8.961E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.73 (exp database)
Log Kaw used: -4.193 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.923
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8270
Biowin2 (Non-Linear Model) : 0.9757
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8977 (weeks )
Biowin4 (Primary Survey Model) : 3.7660 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6048
Biowin6 (MITI Non-Linear Model): 0.7406
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6482
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): 195 Pa (1.46 mm Hg)
Log Koa (Koawin est ): 4.923
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.54E-008
Octanol/air (Koa) model: 2.06E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.57E-007
Mackay model : 1.23E-006
Octanol/air (Koa) model: 1.64E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.3662 E-12 cm3/molecule-sec
Half-Life = 3.177 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 38.130 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 8.95E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 12.77
Log Koc: 1.106
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 0.73 (expkow database)
Volatilization from Water:
Henry LC: 1.57E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 590.1 hours (24.59 days)
Half-Life from Model Lake : 4369 hours (182 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.54 76.2 1000
Water 43.4 360 1000
Soil 52 720 1000
Sediment 0.0834 3.24e+003 0
Persistence Time: 379 hr