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: 7208-05-1

SMILES : o(cc1C)c(n1)C

CHEM : OXAZOLE, 2,4-DIMETHYL-

MOL FOR: C5 H7 N1 O1

MOL WT : 97.12

------------------------------ 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) = 1.31

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

Boiling Pt (deg C): 119.50 (Adapted Stein & Brown method)

Melting Pt (deg C): -15.56 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 26.5 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.53E+003 (Mean VP of Antoine & Grain methods)

BP (exp database): 108 deg C

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

Water Solubility at 25 deg C (mg/L): 9083

log Kow used: 1.31 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 11789 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 8.57E-006 atm-m3/mole (8.68E-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: 3.728E-004 atm-m3/mole (3.778E+001 Pa-m3/mole)

VP: 26.5 mm Hg (source: MPBPVP)

WS: 9.08E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.31 (KowWin est)

Log Kaw used: -3.455 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.765

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8107

Biowin2 (Non-Linear Model) : 0.9418

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8349 (weeks )

Biowin4 (Primary Survey Model) : 3.5706 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5144

Biowin6 (MITI Non-Linear Model): 0.6122

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0029

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 3.33E+003 Pa (25 mm Hg)

Log Koa (Koawin est ): 4.765

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

Mackay model : 9E-010

Octanol/air (Koa) model: 1.43E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.25E-008

Mackay model : 7.2E-008

Octanol/air (Koa) model: 1.14E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 29.3940 E-12 cm3/molecule-sec

Half-Life = 0.364 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.367 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.23E-008 (Junge-Pankow, Mackay avg)

1.14E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 205.9 L/kg (MCI method)

Log Koc: 2.314 (MCI method)

Koc : 13.69 L/kg (Kow method)

Log Koc: 1.137 (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 = 0.531 (BCF = 3.395 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9356 days (HL = 0.116 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.419 (BCF = 2.624)

Log BAF Arnot-Gobas method (upper trophic) = 0.419 (BAF = 2.624)

log Kow used: 1.31 (estimated)

Volatilization from Water:

Henry LC: 8.57E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 68.33 hours (2.847 days)

Half-Life from Model Lake : 828.1 hours (34.5 days)

Removal In Wastewater Treatment:

Total removal: 2.40 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.83 percent

Total to Air: 0.48 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.864 8.73 1000

Water 26 360 1000

Soil 72.8 720 1000

Sediment 0.254 3.24e+003 0

Persistence Time: 447 hr

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