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CAS Number: 6705-33-5
SMILES : c1cnc(cn1)CO
CHEM : pyrazin-2-ylmethanol
MOL FOR: C5 H6 N2 O1
MOL WT : 110.12
------------------------------ 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) = -0.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 223.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.6 (Modified Grain method)
Subcooled liquid VP: 0.0159 mm Hg (25 deg C, Mod-Grain method)
: 2.12 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.427e+005
log Kow used: -0.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.18E-010 atm-m3/mole (1.19E-005 Pa-m3/mole)
Group Method: 7.56E-014 atm-m3/mole (7.66E-009 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: 2.341E-009 atm-m3/mole (2.372E-004 Pa-m3/mole)
VP: 0.012 mm Hg (source: MPBPVP)
WS: 7.43E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.98 (KowWin est)
Log Kaw used: -8.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.337
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8539
Biowin2 (Non-Linear Model) : 0.9284
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1158 (weeks )
Biowin4 (Primary Survey Model) : 3.8183 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5146
Biowin6 (MITI Non-Linear Model): 0.6426
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6752
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): 2.12 Pa (0.0159 mm Hg)
Log Koa (Koawin est ): 7.337
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.42E-006
Octanol/air (Koa) model: 5.33E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.11E-005
Mackay model : 0.000113
Octanol/air (Koa) model: 0.000426
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.9805 E-12 cm3/molecule-sec
Half-Life = 2.687 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 32.245 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.22E-005 (Junge-Pankow, Mackay avg)
0.000426 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.434 L/kg (MCI method)
Log Koc: 0.735 (MCI method)
Koc : 2.344 L/kg (Kow method)
Log Koc: 0.370 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7187 days (HL = 0.01911 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8979)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8979)
log Kow used: -0.98 (estimated)
Volatilization from Water:
Henry LC: 1.18E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.207E+006 hours (2.169E+005 days)
Half-Life from Model Lake : 5.68E+007 hours (2.367E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00261 64.5 1000
Water 33.5 360 1000
Soil 66.4 720 1000
Sediment 0.069 3.24e+003 0
Persistence Time: 617 hr