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: 000137-00-8

SMILES : n(c(c(s1)CCO)C)c1

CHEM : 5-Thiazoleethanol, 4-methyl-

MOL FOR: C6 H9 N1 O1 S1

MOL WT : 143.20

------------------------------ 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) = 1.11

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

Boiling Pt (deg C): 259.88 (Adapted Stein & Brown method)

Melting Pt (deg C): 62.50 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00171 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.228 (Mean VP of Antoine & Grain methods)

MP (exp database): < 25 deg C

BP (exp database): 135 @ 7 mm Hg deg C

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

Water Solubility at 25 deg C (mg/L): 9081

log Kow used: 1.11 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 67435 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-010 atm-m3/mole (2.30E-005 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: 3.548E-008 atm-m3/mole (3.595E-003 Pa-m3/mole)

VP: 0.00171 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: 1.11 (KowWin est)

Log Kaw used: -8.032 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.142

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9474

Biowin2 (Non-Linear Model) : 0.9626

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8930 (weeks )

Biowin4 (Primary Survey Model) : 3.6335 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4906

Biowin6 (MITI Non-Linear Model): 0.5319

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4058

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): 0.228 Pa (0.00171 mm Hg)

Log Koa (Koawin est ): 9.142

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

Mackay model : 1.32E-005

Octanol/air (Koa) model: 0.00034

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000475

Mackay model : 0.00105

Octanol/air (Koa) model: 0.0265

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 7.5366 E-12 cm3/molecule-sec

Half-Life = 1.419 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 17.031 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000763 (Junge-Pankow, Mackay avg)

0.0265 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 35.13 L/kg (MCI method)

Log Koc: 1.546 (MCI method)

Koc : 13.42 L/kg (Kow method)

Log Koc: 1.128 (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 = 0.146 (BCF = 1.401 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8413 days (HL = 0.01441 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.134 (BCF = 1.363)

Log BAF Arnot-Gobas method (upper trophic) = 0.134 (BAF = 1.363)

log Kow used: 1.11 (estimated)

Volatilization from Water:

Henry LC: 2.27E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.086E+006 hours (1.286E+005 days)

Half-Life from Model Lake : 3.367E+007 hours (1.403E+006 days)

Removal In Wastewater Treatment:

Total removal: 1.90 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.81 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0044 34.1 1000

Water 23.6 360 1000

Soil 76.3 720 1000

Sediment 0.0776 3.24e+003 0

Persistence Time: 701 hr

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