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CAS Number: 16867-03-1
SMILES : n1c(N)c(O)ccc1
CHEM : 3-Pyridinol, 2-amino-
MOL FOR: C5 H6 N2 O1
MOL WT : 110.12
------------------------------ 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) = 0.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 250.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00459 (Modified Grain method)
VP (Pa, 25 deg C) : 0.611 (Modified Grain method)
Subcooled liquid VP: 0.0111 mm Hg (25 deg C, Mod-Grain method)
: 1.47 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.863e+004
log Kow used: 0.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22702 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Phenols
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.59E-013 atm-m3/mole (2.63E-008 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: 6.743E-009 atm-m3/mole (6.832E-004 Pa-m3/mole)
VP: 0.00459 mm Hg (source: MPBPVP)
WS: 9.86E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.05 (KowWin est)
Log Kaw used: -10.975 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.025
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4226
Biowin2 (Non-Linear Model) : 0.2330
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6631 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6014 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2822
Biowin6 (MITI Non-Linear Model): 0.1838
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9938
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): 1.48 Pa (0.0111 mm Hg)
Log Koa (Koawin est ): 11.025
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.03E-006
Octanol/air (Koa) model: 0.026
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.32E-005
Mackay model : 0.000162
Octanol/air (Koa) model: 0.675
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.2024 E-12 cm3/molecule-sec
Half-Life = 0.753 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.037 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000118 (Junge-Pankow, Mackay avg)
0.675 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 45.28 L/kg (MCI method)
Log Koc: 1.656 (MCI method)
Koc : 18.81 L/kg (Kow method)
Log Koc: 1.274 (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) = -2.6689 days (HL = 0.002143 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.039 (BCF = 0.9146)
Log BAF Arnot-Gobas method (upper trophic) = -0.039 (BAF = 0.9146)
log Kow used: 0.05 (estimated)
Volatilization from Water:
Henry LC: 2.59E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.372E+009 hours (9.884E+007 days)
Half-Life from Model Lake : 2.588E+010 hours (1.078E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 2.45e-006 18.1 1000
Water 22.3 900 1000
Soil 77.6 1.8e+003 1000
Sediment 0.0905 8.1e+003 0
Persistence Time: 1.44e+003 hr