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: 13925-09-2

SMILES : n(cc(n1)C)cc1C=C

CHEM : PYRAZINE, 2-ETHENYL-6-METHYL-

MOL FOR: C7 H8 N2

MOL WT : 120.16

------------------------------ 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) = 1.39

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

Boiling Pt (deg C): 187.95 (Adapted Stein & Brown method)

Melting Pt (deg C): 22.64 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.655 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 87.3 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 6522

log Kow used: 1.39 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 21783 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.65E-006 atm-m3/mole (1.67E-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: 1.588E-005 atm-m3/mole (1.609E+000 Pa-m3/mole)

VP: 0.655 mm Hg (source: MPBPVP)

WS: 6.52E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.39 (KowWin est)

Log Kaw used: -4.171 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.561

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7450

Biowin2 (Non-Linear Model) : 0.8676

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8588 (weeks )

Biowin4 (Primary Survey Model) : 3.6059 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4311

Biowin6 (MITI Non-Linear Model): 0.4231

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0529

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): 79.5 Pa (0.596 mm Hg)

Log Koa (Koawin est ): 5.561

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

Mackay model : 3.78E-008

Octanol/air (Koa) model: 8.93E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.36E-006

Mackay model : 3.02E-006

Octanol/air (Koa) model: 7.15E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 27.0005 E-12 cm3/molecule-sec

Half-Life = 0.396 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.754 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):

2.19E-006 (Junge-Pankow, Mackay avg)

7.15E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 181.3 L/kg (MCI method)

Log Koc: 2.258 (MCI method)

Koc : 123.7 L/kg (Kow method)

Log Koc: 2.092 (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 = 0.584 (BCF = 3.835 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4979 days (HL = 0.3177 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.516 (BCF = 3.282)

Log BAF Arnot-Gobas method (upper trophic) = 0.516 (BAF = 3.282)

log Kow used: 1.39 (estimated)

Volatilization from Water:

Henry LC: 1.65E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 390.1 hours (16.25 days)

Half-Life from Model Lake : 4347 hours (181.1 days)

Removal In Wastewater Treatment:

Total removal: 2.04 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.85 percent

Total to Air: 0.09 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.545 5.51 1000

Water 26.6 360 1000

Soil 72.7 720 1000

Sediment 0.235 3.24e+003 0

Persistence Time: 451 hr

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