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: 000107-96-0


CHEM : Propanoic acid, 3-mercapto-

MOL FOR: C3 H6 O2 S1

MOL WT : 106.14

------------------------------ 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) = 0.52

Log Kow (Exper. database match) = 0.43

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 216.77 (Adapted Stein & Brown method)

Melting Pt (deg C): 30.19 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.155 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 20.6 (Mean VP of Antoine & Grain methods)

MP (exp database): 18 deg C

BP (exp database): 111 @ 15 mm Hg deg C

VP (exp database): 4.98E-02 mm Hg (6.64E+000 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 1.194e+005

log Kow used: 0.43 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 98775 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Thiols and Mercaptans-acid

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

Bond Method : 2.58E-008 atm-m3/mole (2.61E-003 Pa-m3/mole)

Group Method: 2.87E-009 atm-m3/mole (2.91E-004 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.813E-007 atm-m3/mole (1.837E-002 Pa-m3/mole)

VP: 0.155 mm Hg (source: MPBPVP)

WS: 1.19E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.43 (exp database)

Log Kaw used: -5.977 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.407

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7697

Biowin2 (Non-Linear Model) : 0.8952

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3292 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0802 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6764

Biowin6 (MITI Non-Linear Model): 0.8108

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0748

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): 6.64 Pa (0.0498 mm Hg)

Log Koa (Koawin est ): 6.407

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

Mackay model : 4.52E-007

Octanol/air (Koa) model: 6.27E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.63E-005

Mackay model : 3.61E-005

Octanol/air (Koa) model: 5.01E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 42.8424 E-12 cm3/molecule-sec

Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.996 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.62E-005 (Junge-Pankow, Mackay avg)

5.01E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.624 L/kg (MCI method)

Log Koc: 0.419 (MCI method)

Koc : 2.475 L/kg (Kow method)

Log Koc: 0.394 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2484 days (HL = 0.05644 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.038 (BCF = 1.091)

Log BAF Arnot-Gobas method (upper trophic) = 0.038 (BAF = 1.091)

log Kow used: 0.43 (expkow database)

Volatilization from Water:

Henry LC: 2.87E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.102E+005 hours (8757 days)

Half-Life from Model Lake : 2.293E+006 hours (9.554E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 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 0.0906 5.99 1000

Water 32.9 208 1000

Soil 67 416 1000

Sediment 0.0601 1.87e+003 0

Persistence Time: 377 hr

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