This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 1121-78-4
SMILES : n(cc(c1)O)c(c1)C
CHEM : 3-PYRIDINOL, 6-METHYL-
MOL FOR: C6 H7 N1 O1
MOL WT : 109.13
------------------------------ 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) = 0.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 200.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00551 (Modified Grain method)
VP (Pa, 25 deg C) : 0.735 (Modified Grain method)
MP (exp database): 169 deg C
Subcooled liquid VP: 0.169 mm Hg (25 deg C, Mod-Grain method)
: 22.5 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.973e+004
log Kow used: 0.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8549.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.10E-010 atm-m3/mole (8.20E-005 Pa-m3/mole)
Group Method: 1.02E-009 atm-m3/mole (1.03E-004 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: 4.010E-008 atm-m3/mole (4.063E-003 Pa-m3/mole)
VP: 0.00551 mm Hg (source: MPBPVP)
WS: 1.97E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.87 (KowWin est)
Log Kaw used: -7.480 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.350
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7115
Biowin2 (Non-Linear Model) : 0.7870
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7254 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6427 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4843
Biowin6 (MITI Non-Linear Model): 0.5178
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8998
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): 22.5 Pa (0.169 mm Hg)
Log Koa (Koawin est ): 8.350
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.33E-007
Octanol/air (Koa) model: 5.5E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.81E-006
Mackay model : 1.07E-005
Octanol/air (Koa) model: 0.00438
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.0285 E-12 cm3/molecule-sec
Half-Life = 1.332 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.987 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
7.73E-006 (Junge-Pankow, Mackay avg)
0.00438 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 147.8 L/kg (MCI method)
Log Koc: 2.170 (MCI method)
Koc : 56.17 L/kg (Kow method)
Log Koc: 1.750 (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) = -2.0339 days (HL = 0.00925 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.040 (BCF = 1.097)
Log BAF Arnot-Gobas method (upper trophic) = 0.040 (BAF = 1.097)
log Kow used: 0.87 (estimated)
Volatilization from Water:
Henry LC: 1.02E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.996E+005 hours (2.498E+004 days)
Half-Life from Model Lake : 6.542E+006 hours (2.726E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 0.00827 32 1000
Water 15.6 900 1000
Soil 84.3 1.8e+003 1000
Sediment 0.142 8.1e+003 0
Persistence Time: 1.66e+003 hr