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: 005466-06-8

SMILES : O=C(OCC)CCS

CHEM : Propanoic acid, 3-mercapto-, ethyl ester

MOL FOR: C5 H10 O2 S1

MOL WT : 134.19

------------------------------ 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) = 1.30

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

Boiling Pt (deg C): 179.85 (Adapted Stein & Brown method)

Melting Pt (deg C): -28.45 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.972 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 130 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 6878

log Kow used: 1.30 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4297.2 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Thiols and Mercaptans

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

Bond Method : 1.10E-005 atm-m3/mole (1.11E+000 Pa-m3/mole)

Group Method: 1.54E-006 atm-m3/mole (1.56E-001 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: 2.495E-005 atm-m3/mole (2.528E+000 Pa-m3/mole)

VP: 0.972 mm Hg (source: MPBPVP)

WS: 6.88E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.30 (KowWin est)

Log Kaw used: -3.347 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.647

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8578

Biowin2 (Non-Linear Model) : 0.9944

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0428 (weeks )

Biowin4 (Primary Survey Model) : 3.8831 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8053

Biowin6 (MITI Non-Linear Model): 0.9173

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0063

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): 118 Pa (0.884 mm Hg)

Log Koa (Koawin est ): 4.647

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

Mackay model : 2.55E-008

Octanol/air (Koa) model: 1.09E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.19E-007

Mackay model : 2.04E-006

Octanol/air (Koa) model: 8.71E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 43.4786 E-12 cm3/molecule-sec

Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.952 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.48E-006 (Junge-Pankow, Mackay avg)

8.71E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 19.41 L/kg (MCI method)

Log Koc: 1.288 (MCI method)

Koc : 37.89 L/kg (Kow method)

Log Koc: 1.579 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.020E-001 L/mol-sec

Kb Half-Life at pH 8: 78.647 days

Kb Half-Life at pH 7: 2.153 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.524 (BCF = 3.343 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9248 days (HL = 0.01189 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.175 (BCF = 1.498)

Log BAF Arnot-Gobas method (upper trophic) = 0.175 (BAF = 1.498)

log Kow used: 1.30 (estimated)

Volatilization from Water:

Henry LC: 1.54E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 441.6 hours (18.4 days)

Half-Life from Model Lake : 4914 hours (204.8 days)

Removal In Wastewater Treatment:

Total removal: 2.01 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.83 percent

Total to Air: 0.09 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.694 5.9 1000

Water 36 360 1000

Soil 63.2 720 1000

Sediment 0.0952 3.24e+003 0

Persistence Time: 393 hr

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