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: 13708-12-8

SMILES : n(c(c(nc1)ccc2)c2C)c1

CHEM : Quinoxaline, 5-methyl-

MOL FOR: C9 H8 N2

MOL WT : 144.18

------------------------------ 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) = 1.66

Log Kow (Exper. database match) = 2.04

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

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

Boiling Pt (deg C): 265.62 (Adapted Stein & Brown method)

Melting Pt (deg C): 64.26 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0051 (Modified Grain method)

VP (Pa, 25 deg C) : 0.68 (Modified Grain method)

BP (exp database): 120 @ 15 mm Hg deg C

Subcooled liquid VP: 0.0119 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1456

log Kow used: 2.04 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5166.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.14E-007 atm-m3/mole (3.19E-002 Pa-m3/mole)

Group Method: 6.89E-009 atm-m3/mole (6.99E-004 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: 6.645E-007 atm-m3/mole (6.733E-002 Pa-m3/mole)

VP: 0.0051 mm Hg (source: MPBPVP)

WS: 1.46E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.04 (exp database)

Log Kaw used: -4.892 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.932

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7336

Biowin2 (Non-Linear Model) : 0.8232

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8057 (weeks )

Biowin4 (Primary Survey Model) : 3.5712 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3658

Biowin6 (MITI Non-Linear Model): 0.3255

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0128

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): 1.59 Pa (0.0119 mm Hg)

Log Koa (Koawin est ): 6.932

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

Mackay model : 1.89E-006

Octanol/air (Koa) model: 2.1E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.83E-005

Mackay model : 0.000151

Octanol/air (Koa) model: 0.000168

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.3572 E-12 cm3/molecule-sec

Half-Life = 1.997 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 23.959 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00011 (Junge-Pankow, Mackay avg)

0.000168 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 640.4 L/kg (MCI method)

Log Koc: 2.806 (MCI method)

Koc : 283.1 L/kg (Kow method)

Log Koc: 2.452 (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 = 1.013 (BCF = 10.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0127 days (HL = 0.09711 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.930 (BCF = 8.509)

Log BAF Arnot-Gobas method (upper trophic) = 0.930 (BAF = 8.509)

log Kow used: 2.04 (expkow database)

Volatilization from Water:

Henry LC: 3.14E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2240 hours (93.34 days)

Half-Life from Model Lake : 2.454E+004 hours (1022 days)

Removal In Wastewater Treatment:

Total removal: 2.30 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.19 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.82 47.9 1000

Water 21.8 360 1000

Soil 75.8 720 1000

Sediment 0.527 3.24e+003 0

Persistence Time: 551 hr

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