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 Num: 077311-02-5

SMILES : CC1N=C(CO1)C

CHEM : 2,4-DIMETHYL-3-OXAZOLINE

MOL FOR: C5 H9 N1 O1

MOL WT : 99.13

------------------------------ 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) = 1.89

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

Boiling Pt (deg C): 127.03 (Adapted Stein & Brown method)

Melting Pt (deg C): -22.13 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 11.4 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.52E+003 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 2856

log Kow used: 1.89 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9257.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 8.80E-004 atm-m3/mole (8.92E+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: 5.206E-004 atm-m3/mole (5.275E+001 Pa-m3/mole)

VP: 11.4 mm Hg (source: MPBPVP)

WS: 2.86E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.89 (KowWin est)

Log Kaw used: -1.444 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.334

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3530

Biowin2 (Non-Linear Model) : 0.1384

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9714 (weeks )

Biowin4 (Primary Survey Model) : 3.6950 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4517

Biowin6 (MITI Non-Linear Model): 0.4262

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3391

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): 1.41E+003 Pa (10.6 mm Hg)

Log Koa (Koawin est ): 3.334

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

Mackay model : 2.12E-009

Octanol/air (Koa) model: 5.3E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.67E-008

Mackay model : 1.7E-007

Octanol/air (Koa) model: 4.24E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.3933 E-12 cm3/molecule-sec

Half-Life = 0.863 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.357 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.23E-007 (Junge-Pankow, Mackay avg)

4.24E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 27.67 L/kg (MCI method)

Log Koc: 1.442 (MCI method)

Koc : 75.84 L/kg (Kow method)

Log Koc: 1.880 (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 = 0.915 (BCF = 8.214 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6343 days (HL = 0.2321 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.896 (BCF = 7.873)

Log BAF Arnot-Gobas method (upper trophic) = 0.896 (BAF = 7.873)

log Kow used: 1.89 (estimated)

Volatilization from Water:

Henry LC: 0.00088 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.678 hours

Half-Life from Model Lake : 101.8 hours (4.241 days)

Removal In Wastewater Treatment:

Total removal: 28.58 percent

Total biodegradation: 0.07 percent

Total sludge adsorption: 1.62 percent

Total to Air: 26.89 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 10.7 20.7 1000

Water 46.2 360 1000

Soil 43 720 1000

Sediment 0.138 3.24e+003 0

Persistence Time: 156 hr

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