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CAS Number: 103-74-2
SMILES : n(c(ccc1)CCO)c1
CHEM : 2-Pyridineethanol
MOL FOR: C7 H9 N1 O1
MOL WT : 123.16
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 0.38
Log Kow (Exper. database match) = 0.12
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 233.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0093 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.24 (Mean VP of Antoine & Grain methods)
MP (exp database): -7.8 deg C
BP (exp database): 116 @ 9 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: 0.12 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.78E-010 atm-m3/mole (3.83E-005 Pa-m3/mole)
Group Method: 1.47E-010 atm-m3/mole (1.49E-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: 1.507E-009 atm-m3/mole (1.527E-004 Pa-m3/mole)
VP: 0.0093 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.12 (exp database)
Log Kaw used: -7.811 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.931
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7477
Biowin2 (Non-Linear Model) : 0.7886
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7980 (weeks )
Biowin4 (Primary Survey Model) : 3.7122 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5000
Biowin6 (MITI Non-Linear Model): 0.5744
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1324
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): 1.16 Pa (0.00872 mm Hg)
Log Koa (Koawin est ): 7.931
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.58E-006
Octanol/air (Koa) model: 2.09E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.32E-005
Mackay model : 0.000206
Octanol/air (Koa) model: 0.00167
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.2291 E-12 cm3/molecule-sec
Half-Life = 1.717 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.605 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00015 (Junge-Pankow, Mackay avg)
0.00167 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 19.24 L/kg (MCI method)
Log Koc: 1.284 (MCI method)
Koc : 5.707 L/kg (Kow method)
Log Koc: 0.756 (Kow method)
Experimental Log Koc: 1.45 (database)
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) = -1.8484 days (HL = 0.01418 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.025 (BCF = 0.9436)
Log BAF Arnot-Gobas method (upper trophic) = -0.025 (BAF = 0.9436)
log Kow used: 0.12 (expkow database)
Volatilization from Water:
Henry LC: 1.47E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.42E+006 hours (1.842E+005 days)
Half-Life from Model Lake : 4.822E+007 hours (2.009E+006 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 0.00298 41.2 1000
Water 26.9 360 1000
Soil 73.1 720 1000
Sediment 0.0709 3.24e+003 0
Persistence Time: 671 hr