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 Number:

SMILES : c1cc(oc1)CCS

CHEM :

MOL FOR: C6 H8 O1 S1

MOL WT : 128.19

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 2.34

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

Boiling Pt (deg C): 185.23 (Adapted Stein & Brown method)

Melting Pt (deg C): -14.54 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.748 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 99.8 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 929.3

log Kow used: 2.34 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 518.88 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Thiols and Mercaptans

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

Bond Method : 2.79E-004 atm-m3/mole (2.83E+001 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: 1.358E-004 atm-m3/mole (1.376E+001 Pa-m3/mole)

VP: 0.748 mm Hg (source: MPBPVP)

WS: 929 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.34 (KowWin est)

Log Kaw used: -1.943 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.283

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7412

Biowin2 (Non-Linear Model) : 0.8539

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8410 (weeks )

Biowin4 (Primary Survey Model) : 3.5943 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3491

Biowin6 (MITI Non-Linear Model): 0.3753

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4540

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): 90.8 Pa (0.681 mm Hg)

Log Koa (Koawin est ): 4.283

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

Mackay model : 3.3E-008

Octanol/air (Koa) model: 4.71E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.19E-006

Mackay model : 2.64E-006

Octanol/air (Koa) model: 3.77E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 143.2460 E-12 cm3/molecule-sec

Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.896 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.92E-006 (Junge-Pankow, Mackay avg)

3.77E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 446.1 L/kg (MCI method)

Log Koc: 2.649 (MCI method)

Koc : 107.3 L/kg (Kow method)

Log Koc: 2.030 (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 v3.01):

Log BCF from regression-based method = 1.214 (BCF = 16.37 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8373 days (HL = 0.1454 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.208 (BCF = 16.13)

Log BAF Arnot-Gobas method (upper trophic) = 1.208 (BAF = 16.13)

log Kow used: 2.34 (estimated)

Volatilization from Water:

Henry LC: 0.000279 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.531 hours

Half-Life from Model Lake : 133.5 hours (5.561 days)

Removal In Wastewater Treatment:

Total removal: 13.92 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.40 percent

Total to Air: 11.43 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.307 1.79 1000

Water 20.6 360 1000

Soil 78.7 720 1000

Sediment 0.369 3.24e+003 0

Persistence Time: 388 hr

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