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: 000075-33-2

SMILES : SC(C)C

CHEM : 2-Propanethiol

MOL FOR: C3 H8 S1

MOL WT : 76.16

------------------------------ 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) = 1.68

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

Boiling Pt (deg C): 68.10 (Adapted Stein & Brown method)

Melting Pt (deg C): -101.01 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 265 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.54E+004 (Mean VP of Antoine & Grain methods)

MP (exp database): -130.5 deg C

BP (exp database): 52.5 deg C

VP (exp database): 2.77E+02 mm Hg (3.69E+004 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 4835

log Kow used: 1.68 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3738.3 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Thiols and Mercaptans

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

Bond Method : 4.61E-003 atm-m3/mole (4.67E+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: 5.492E-003 atm-m3/mole (5.565E+002 Pa-m3/mole)

VP: 265 mm Hg (source: MPBPVP)

WS: 4.84E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.68 (KowWin est)

Log Kaw used: -0.725 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 2.405

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7113

Biowin2 (Non-Linear Model) : 0.8729

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0309 (weeks )

Biowin4 (Primary Survey Model) : 3.7379 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4357

Biowin6 (MITI Non-Linear Model): 0.5662

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5111

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): 3.69E+004 Pa (277 mm Hg)

Log Koa (Koawin est ): 2.405

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

Mackay model : 8.12E-011

Octanol/air (Koa) model: 6.24E-011

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.93E-009

Mackay model : 6.5E-009

Octanol/air (Koa) model: 4.99E-009

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 47.9666 E-12 cm3/molecule-sec

Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.676 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.72E-009 (Junge-Pankow, Mackay avg)

4.99E-009 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 31.82 L/kg (MCI method)

Log Koc: 1.503 (MCI method)

Koc : 28.69 L/kg (Kow method)

Log Koc: 1.458 (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 = 0.779 (BCF = 6.008 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9155 days (HL = 0.1215 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.687 (BCF = 4.859)

Log BAF Arnot-Gobas method (upper trophic) = 0.687 (BAF = 4.859)

log Kow used: 1.68 (estimated)

Volatilization from Water:

Henry LC: 0.00461 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.001 hours

Half-Life from Model Lake : 84.1 hours (3.504 days)

Removal In Wastewater Treatment:

Total removal: 64.91 percent

Total biodegradation: 0.05 percent

Total sludge adsorption: 0.93 percent

Total to Air: 63.94 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 7.28 6.11 1000

Water 71.9 360 1000

Soil 20.6 720 1000

Sediment 0.227 3.24e+003 0

Persistence Time: 88.6 hr

Top of Page Home
Copyright © 1980-2018 The Good Scents Company (tgsc) Disclaimer Privacy Policy