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: 14542-13-3

SMILES : s(cc1)c(n1)OC

CHEM : THIAZOLE, 2-METHOXY-

MOL FOR: C4 H5 N1 O1 S1

MOL WT : 115.15

------------------------------ 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) = 1.53

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

Boiling Pt (deg C): 169.99 (Adapted Stein & Brown method)

Melting Pt (deg C): 23.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.56 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 208 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 5169

log Kow used: 1.53 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 16893 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.27E-007 atm-m3/mole (2.30E-002 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: 4.573E-005 atm-m3/mole (4.633E+000 Pa-m3/mole)

VP: 1.56 mm Hg (source: MPBPVP)

WS: 5.17E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.53 (KowWin est)

Log Kaw used: -5.032 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.562

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8246

Biowin2 (Non-Linear Model) : 0.9740

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8866 (weeks )

Biowin4 (Primary Survey Model) : 3.7587 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5816

Biowin6 (MITI Non-Linear Model): 0.6865

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7437

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): 189 Pa (1.42 mm Hg)

Log Koa (Koawin est ): 6.562

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

Mackay model : 1.58E-008

Octanol/air (Koa) model: 8.95E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.72E-007

Mackay model : 1.27E-006

Octanol/air (Koa) model: 7.16E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.2696 E-12 cm3/molecule-sec

Half-Life = 0.657 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.889 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.2E-007 (Junge-Pankow, Mackay avg)

7.16E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 51.25 L/kg (MCI method)

Log Koc: 1.710 (MCI method)

Koc : 67.19 L/kg (Kow method)

Log Koc: 1.827 (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 = 0.676 (BCF = 4.739 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0948 days (HL = 0.08039 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.537 (BCF = 3.446)

Log BAF Arnot-Gobas method (upper trophic) = 0.537 (BAF = 3.446)

log Kow used: 1.53 (estimated)

Volatilization from Water:

Henry LC: 2.27E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2769 hours (115.4 days)

Half-Life from Model Lake : 3.03E+004 hours (1262 days)

Removal In Wastewater Treatment:

Total removal: 1.99 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.89 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.09 15.8 1000

Water 28.4 360 1000

Soil 70.4 720 1000

Sediment 0.112 3.24e+003 0

Persistence Time: 477 hr

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