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CAS Number: 100-55-0

SMILES : n(cccc1CO)c1

CHEM : 3-Pyridinemethanol

MOL FOR: C6 H7 N1 O1

MOL WT : 109.13

------------------------------ 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) = -0.11

Log Kow (Exper. database match) = -0.02

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 214.76 (Adapted Stein & Brown method)

Melting Pt (deg C): 27.37 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00115 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.153 (Mean VP of Antoine & Grain methods)

MP (exp database): -6.5 deg C

BP (exp database): 266 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -0.02 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)

Exper. Ref: MERCK INDEX (1996)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Benzyl Alcohols

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.85E-010 atm-m3/mole (2.88E-005 Pa-m3/mole)

Group Method: 5.23E-011 atm-m3/mole (5.30E-006 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: 1.651E-010 atm-m3/mole (1.673E-005 Pa-m3/mole)

VP: 0.00115 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: -0.02 (exp database)

Log Kaw used: -7.934 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.914

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6998

Biowin2 (Non-Linear Model) : 0.7189

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9038 (weeks )

Biowin4 (Primary Survey Model) : 3.8010 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4923

Biowin6 (MITI Non-Linear Model): 0.5684

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.2209

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): 0.156 Pa (0.00117 mm Hg)

Log Koa (Koawin est ): 7.914

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.92E-005

Octanol/air (Koa) model: 2.01E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000694

Mackay model : 0.00154

Octanol/air (Koa) model: 0.00161

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 4.3284 E-12 cm3/molecule-sec

Half-Life = 2.471 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 29.653 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00112 (Junge-Pankow, Mackay avg)

0.00161 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10.56 L/kg (MCI method)

Log Koc: 1.024 (MCI method)

Koc : 4.775 L/kg (Kow method)

Log Koc: 0.679 (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) = -2.0577 days (HL = 0.008755 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.037 (BCF = 0.9193)

Log BAF Arnot-Gobas method (upper trophic) = -0.037 (BAF = 0.9193)

log Kow used: -0.02 (expkow database)

Volatilization from Water:

Henry LC: 5.23E-011 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.169E+007 hours (4.873E+005 days)

Half-Life from Model Lake : 1.276E+008 hours (5.316E+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 0.00111 59.3 1000

Water 30.3 360 1000

Soil 69.7 720 1000

Sediment 0.0688 3.24e+003 0

Persistence Time: 643 hr

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