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: 020662-84-4

SMILES : o(c(n1)C)c(c1C)C

CHEM : Oxazole, trimethyl-

MOL FOR: C6 H9 N1 O1

MOL WT : 111.14

------------------------------ 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) = 1.86

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

Boiling Pt (deg C): 142.32 (Adapted Stein & Brown method)

Melting Pt (deg C): 2.99 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.72 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 762 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 2801

log Kow used: 1.86 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4024.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 9.46E-006 atm-m3/mole (9.58E-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: 2.986E-004 atm-m3/mole (3.026E+001 Pa-m3/mole)

VP: 5.72 mm Hg (source: MPBPVP)

WS: 2.8E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.86 (KowWin est)

Log Kaw used: -3.413 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.273

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8586

Biowin2 (Non-Linear Model) : 0.9594

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7290 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4818 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5059

Biowin6 (MITI Non-Linear Model): 0.5594

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2792

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): 700 Pa (5.25 mm Hg)

Log Koa (Koawin est ): 5.273

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

Mackay model : 4.29E-009

Octanol/air (Koa) model: 4.6E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.55E-007

Mackay model : 3.43E-007

Octanol/air (Koa) model: 3.68E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.5080 E-12 cm3/molecule-sec

Half-Life = 1.125 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.499 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.49E-007 (Junge-Pankow, Mackay avg)

3.68E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 337.1 L/kg (MCI method)

Log Koc: 2.528 (MCI method)

Koc : 41.1 L/kg (Kow method)

Log Koc: 1.614 (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 = 0.892 (BCF = 7.797 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9788 days (HL = 0.105 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.803 (BCF = 6.347)

Log BAF Arnot-Gobas method (upper trophic) = 0.803 (BAF = 6.347)

log Kow used: 1.86 (estimated)

Volatilization from Water:

Henry LC: 9.46E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 66.32 hours (2.763 days)

Half-Life from Model Lake : 811.9 hours (33.83 days)

Removal In Wastewater Treatment:

Total removal: 2.65 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.03 percent

Total to Air: 0.53 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.989 27 1000

Water 19.5 900 1000

Soil 79.2 1.8e+003 1000

Sediment 0.367 8.1e+003 0

Persistence Time: 998 hr

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