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CAS Number: 109-00-2
SMILES : n(cccc1O)c1
CHEM : 3-Pyridinol
MOL FOR: C5 H5 N1 O1
MOL WT : 95.10
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 0.32
Log Kow (Exper. database match) = 0.48
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 179.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 17.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0471 (Modified Grain method)
VP (Pa, 25 deg C) : 6.28 (Modified Grain method)
MP (exp database): 127.5 deg C
Subcooled liquid VP: 0.497 mm Hg (25 deg C, Mod-Grain method)
: 66.3 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.698e+004
log Kow used: 0.48 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3.33e+004 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24978 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.34E-010 atm-m3/mole (7.43E-005 Pa-m3/mole)
Group Method: 7.39E-010 atm-m3/mole (7.48E-005 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: 1.255E-007 atm-m3/mole (1.271E-002 Pa-m3/mole)
VP: 0.0471 mm Hg (source: MPBPVP)
WS: 4.7E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.48 (exp database)
Log Kaw used: -7.523 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.003
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6635
Biowin2 (Non-Linear Model) : 0.7168
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8312 (weeks )
Biowin4 (Primary Survey Model) : 3.7315 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4928
Biowin6 (MITI Non-Linear Model): 0.5718
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1762
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): 66.3 Pa (0.497 mm Hg)
Log Koa (Koawin est ): 8.003
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.53E-008
Octanol/air (Koa) model: 2.47E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.64E-006
Mackay model : 3.62E-006
Octanol/air (Koa) model: 0.00197
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.4641 E-12 cm3/molecule-sec
Half-Life = 1.655 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.856 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.63E-006 (Junge-Pankow, Mackay avg)
0.00197 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 92.12 L/kg (MCI method)
Log Koc: 1.964 (MCI method)
Koc : 34.18 L/kg (Kow method)
Log Koc: 1.534 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9428 days (HL = 0.01141 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.003 (BCF = 0.9922)
Log BAF Arnot-Gobas method (upper trophic) = -0.003 (BAF = 0.9922)
log Kow used: 0.48 (expkow database)
Volatilization from Water:
Henry LC: 7.39E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.726E+005 hours (3.219E+004 days)
Half-Life from Model Lake : 8.429E+006 hours (3.512E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.0135 39.7 1000
Water 19.6 360 1000
Soil 80.2 720 1000
Sediment 0.109 3.24e+003 0
Persistence Time: 740 hr