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 Number: 100-69-6

SMILES : n(c(ccc1)C=C)c1

CHEM : Pyridine, 2-ethenyl-

MOL FOR: C7 H7 N1

MOL WT : 105.14

------------------------------ 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) = 1.71

Log Kow (Exper. database match) = 1.54

Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)

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

Boiling Pt (deg C): 156.95 (Adapted Stein & Brown method)

Melting Pt (deg C): -15.16 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.57 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 343 (Mean VP of Antoine & Grain methods)

BP (exp database): 159.5 deg C

VP (exp database): 2.78E+00 mm Hg (3.71E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 5460

log Kow used: 1.54 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2.75e+004 mg/L (20 deg C)

Exper. Ref: GOE,GL (1982)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 29487 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.62E-006 atm-m3/mole (3.66E-001 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 1.40E-05 atm-m3/mole (1.42E+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: 6.512E-005 atm-m3/mole (6.598E+000 Pa-m3/mole)

VP: 2.57 mm Hg (source: MPBPVP)

WS: 5.46E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.54 (exp database)

Log Kaw used: -3.242 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.782

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5429

Biowin2 (Non-Linear Model) : 0.4694

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7527 (weeks )

Biowin4 (Primary Survey Model) : 3.6773 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4173

Biowin6 (MITI Non-Linear Model): 0.4005

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8749

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): 371 Pa (2.78 mm Hg)

Log Koa (Koawin est ): 4.782

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

Mackay model : 8.09E-009

Octanol/air (Koa) model: 1.49E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.92E-007

Mackay model : 6.47E-007

Octanol/air (Koa) model: 1.19E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 26.6479 E-12 cm3/molecule-sec

Half-Life = 0.401 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.817 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec

Half-Life = 0.546 Days (at 7E11 mol/cm3)

Half-Life = 13.097 Hrs

Fraction sorbed to airborne particulates (phi):

4.7E-007 (Junge-Pankow, Mackay avg)

1.19E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 219.5 L/kg (MCI method)

Log Koc: 2.341 (MCI method)

Koc : 89.8 L/kg (Kow method)

Log Koc: 1.953 (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 = 0.683 (BCF = 4.82 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8734 days (HL = 0.1338 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.586 (BCF = 3.856)

Log BAF Arnot-Gobas method (upper trophic) = 0.586 (BAF = 3.856)

log Kow used: 1.54 (expkow database)

Volatilization from Water:

Henry LC: 1.4E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 43.93 hours (1.83 days)

Half-Life from Model Lake : 565.2 hours (23.55 days)

Removal In Wastewater Treatment:

Total removal: 2.75 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.88 percent

Total to Air: 0.78 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.401 3.65 1000

Water 25.8 360 1000

Soil 73.6 720 1000

Sediment 0.264 3.24e+003 0

Persistence Time: 442 hr

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