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: 136954-20-6


CHEM : 3-sulfanylhexyl acetate

MOL FOR: C8 H16 O2 S1

MOL WT : 176.28

------------------------------ 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) = 2.70

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

Boiling Pt (deg C): 227.13 (Adapted Stein & Brown method)

Melting Pt (deg C): -5.25 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0907 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 12.1 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 284.5

log Kow used: 2.70 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 231.65 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 : 2.57E-005 atm-m3/mole (2.60E+000 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: 7.395E-005 atm-m3/mole (7.493E+000 Pa-m3/mole)

VP: 0.0907 mm Hg (source: MPBPVP)

WS: 285 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.70 (KowWin est)

Log Kaw used: -2.979 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.679

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8378

Biowin2 (Non-Linear Model) : 0.9899

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9498 (weeks )

Biowin4 (Primary Survey Model) : 3.8224 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6793

Biowin6 (MITI Non-Linear Model): 0.8235

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7869

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): 11.4 Pa (0.0852 mm Hg)

Log Koa (Koawin est ): 5.679

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

Mackay model : 2.64E-007

Octanol/air (Koa) model: 1.17E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.54E-006

Mackay model : 2.11E-005

Octanol/air (Koa) model: 9.38E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 61.4157 E-12 cm3/molecule-sec

Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.090 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.53E-005 (Junge-Pankow, Mackay avg)

9.38E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 98.81 L/kg (MCI method)

Log Koc: 1.995 (MCI method)

Koc : 225.4 L/kg (Kow method)

Log Koc: 2.353 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.025E-001 L/mol-sec

Kb Half-Life at pH 8: 78.232 days

Kb Half-Life at pH 7: 2.142 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.448 (BCF = 28.03 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5244 days (HL = 0.02989 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.990 (BCF = 9.778)

Log BAF Arnot-Gobas method (upper trophic) = 0.990 (BAF = 9.778)

log Kow used: 2.70 (estimated)

Volatilization from Water:

Henry LC: 2.57E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 31.6 hours (1.317 days)

Half-Life from Model Lake : 456.1 hours (19 days)

Removal In Wastewater Treatment:

Total removal: 5.14 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.67 percent

Total to Air: 1.37 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.514 4.18 1000

Water 27.5 360 1000

Soil 71.8 720 1000

Sediment 0.159 3.24e+003 0

Persistence Time: 417 hr

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