BT

The Good Scents Company Information Listings

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 Num: 000110-86-1

SMILES : n(cccc1)c1

CHEM : Pyridine

MOL FOR: C5 H5 N1

MOL WT : 79.10

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 0.80

Log Kow (Exper. database match) = 0.65

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

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

Boiling Pt (deg C): 113.36 (Adapted Stein & Brown method)

Melting Pt (deg C): -44.54 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 19.3 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.58E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -41.6 deg C

BP (exp database): 115.2 deg C

VP (exp database): 2.08E+01 mm Hg (2.77E+003 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 7.298e+005

log Kow used: 0.65 (expkow database)

no-melting pt equation used

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

Exper. Ref: GOE,GL (1978)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.4753e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 7.05E-006 atm-m3/mole (7.14E-001 Pa-m3/mole)

Group Method: 6.00E-006 atm-m3/mole (6.08E-001 Pa-m3/mole)

Exper Database: 1.10E-05 atm-m3/mole (1.11E+000 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: 2.752E-006 atm-m3/mole (2.789E-001 Pa-m3/mole)

VP: 19.3 mm Hg (source: MPBPVP)

WS: 7.3E+005 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 0.65 (exp database)

Log Kaw used: -3.347 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.997

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5553

Biowin2 (Non-Linear Model) : 0.5615

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8102 (weeks )

Biowin4 (Primary Survey Model) : 3.7149 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4844

Biowin6 (MITI Non-Linear Model): 0.5946

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0000

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): 2.77E+003 Pa (20.8 mm Hg)

Log Koa (Koawin est ): 3.997

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

Mackay model : 1.08E-009

Octanol/air (Koa) model: 2.44E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.91E-008

Mackay model : 8.65E-008

Octanol/air (Koa) model: 1.95E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 0.3700 E-12 cm3/molecule-sec

Half-Life = 28.908 Days (12-hr day; 1.5E6 OH/cm3)

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.28E-008 (Junge-Pankow, Mackay avg)

1.95E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 71.72 L/kg (MCI method)

Log Koc: 1.856 (MCI method)

Koc : 28.91 L/kg (Kow method)

Log Koc: 1.461 (Kow method)

Experimental Log Koc: 1.6 (database)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1104 days (HL = 0.07756 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.097 (BCF = 1.25)

Log BAF Arnot-Gobas method (upper trophic) = 0.097 (BAF = 1.25)

log Kow used: 0.65 (expkow database)

Volatilization from Water:

Henry LC: 1.1E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 48.25 hours (2.01 days)

Half-Life from Model Lake : 600.9 hours (25.04 days)

Removal In Wastewater Treatment:

Total removal: 2.47 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 percent

Total to Air: 0.61 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 6.7 694 1000

Water 27.7 360 1000

Soil 65.5 720 1000

Sediment 0.132 3.24e+003 0

Persistence Time: 459 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy