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: 125352-06-9

SMILES : CC(CC2c(cccc3)c3CC2)c1ccncc1

CHEM : Pyridine, 4-ethenyl-, reaction products with 3a,4,7,7a-tetrahydrodime


MOL FOR: C17 H19 N1

MOL WT : 237.35

------------------------------ 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) = 5.31

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

Boiling Pt (deg C): 340.56 (Adapted Stein & Brown method)

Melting Pt (deg C): 106.14 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.54E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00472 (Modified Grain method)

Subcooled liquid VP: 0.000221 mm Hg (25 deg C, Mod-Grain method)

: 0.0294 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 16.11

log Kow used: 5.31 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.6383 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 9.49E-007 atm-m3/mole (9.62E-002 Pa-m3/mole)

Group Method: 7.56E-008 atm-m3/mole (7.66E-003 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: 6.863E-007 atm-m3/mole (6.953E-002 Pa-m3/mole)

VP: 3.54E-005 mm Hg (source: MPBPVP)

WS: 16.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.31 (KowWin est)

Log Kaw used: -4.411 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.721

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6440

Biowin2 (Non-Linear Model) : 0.4333

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2359 (months )

Biowin4 (Primary Survey Model) : 3.2810 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0326

Biowin6 (MITI Non-Linear Model): 0.0607

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2556

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): 0.0295 Pa (0.000221 mm Hg)

Log Koa (Koawin est ): 9.721

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

Mackay model : 0.000102

Octanol/air (Koa) model: 0.00129

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00366

Mackay model : 0.00808

Octanol/air (Koa) model: 0.0936

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.1928 E-12 cm3/molecule-sec

Half-Life = 0.754 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.043 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00587 (Junge-Pankow, Mackay avg)

0.0936 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7.976E+004 L/kg (MCI method)

Log Koc: 4.902 (MCI method)

Koc : 1.093E+004 L/kg (Kow method)

Log Koc: 4.039 (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 = 3.172 (BCF = 1485 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0316 days (HL = 0.9299 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.569 (BCF = 370.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.573 (BAF = 374.2)

log Kow used: 5.31 (estimated)

Volatilization from Water:

Henry LC: 7.56E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.193E+004 hours (497.2 days)

Half-Life from Model Lake : 1.303E+005 hours (5429 days)

Removal In Wastewater Treatment:

Total removal: 85.36 percent

Total biodegradation: 0.73 percent

Total sludge adsorption: 84.63 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 0.129 18.1 1000

Water 5.89 1.44e+003 1000

Soil 60.8 2.88e+003 1000

Sediment 33.2 1.3e+004 0

Persistence Time: 3.12e+003 hr

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