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: 1122-70-9

SMILES : n1c(C=C)cccc1C

CHEM : 2-ethenyl-6-methylpyridine

MOL FOR: C8 H9 N1

MOL WT : 119.17

------------------------------ 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) = 2.25

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

Boiling Pt (deg C): 178.27 (Adapted Stein & Brown method)

Melting Pt (deg C): 2.95 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.05 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 140 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1202

log Kow used: 2.25 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9969.2 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.99E-006 atm-m3/mole (4.04E-001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.370E-004 atm-m3/mole (1.388E+001 Pa-m3/mole)

VP: 1.05 mm Hg (source: MPBPVP)

WS: 1.2E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.25 (KowWin est)

Log Kaw used: -3.787 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.037

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5909

Biowin2 (Non-Linear Model) : 0.5635

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6468 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5885 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4088

Biowin6 (MITI Non-Linear Model): 0.3495

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5985

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): 127 Pa (0.954 mm Hg)

Log Koa (Koawin est ): 6.037

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

Mackay model : 2.36E-008

Octanol/air (Koa) model: 2.67E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.52E-007

Mackay model : 1.89E-006

Octanol/air (Koa) model: 2.14E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 27.3441 E-12 cm3/molecule-sec

Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.694 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):

1.37E-006 (Junge-Pankow, Mackay avg)

2.14E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 352.2 L/kg (MCI method)

Log Koc: 2.547 (MCI method)

Koc : 221.8 L/kg (Kow method)

Log Koc: 2.346 (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 = 1.154 (BCF = 14.26 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8655 days (HL = 0.1363 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.133 (BCF = 13.58)

Log BAF Arnot-Gobas method (upper trophic) = 1.133 (BAF = 13.58)

log Kow used: 2.25 (estimated)

Volatilization from Water:

Henry LC: 3.99E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 161.3 hours (6.721 days)

Half-Life from Model Lake : 1851 hours (77.13 days)

Removal In Wastewater Treatment:

Total removal: 2.77 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.45 percent

Total to Air: 0.22 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.252 5.47 1000

Water 19.7 900 1000

Soil 79.6 1.8e+003 1000

Sediment 0.389 8.1e+003 0

Persistence Time: 999 hr

Top of Page Home
Copyright © 1980-2018 The Good Scents Company (tgsc) Disclaimer Privacy Policy