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: 828300-39-6

SMILES : OCCC(S)(C)CCC

CHEM :

MOL FOR: C7 H16 O1 S1

MOL WT : 148.27

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 2.15

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

Boiling Pt (deg C): 228.86 (Adapted Stein & Brown method)

Melting Pt (deg C): 7.58 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0125 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.67 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1133

log Kow used: 2.15 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1846.4 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 : 5.23E-007 atm-m3/mole (5.30E-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: 2.152E-006 atm-m3/mole (2.181E-001 Pa-m3/mole)

VP: 0.0125 mm Hg (source: MPBPVP)

WS: 1.13E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.15 (KowWin est)

Log Kaw used: -4.670 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.820

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6518

Biowin2 (Non-Linear Model) : 0.5739

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8194 (weeks )

Biowin4 (Primary Survey Model) : 3.6098 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6983

Biowin6 (MITI Non-Linear Model): 0.8030

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5794

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): 1.55 Pa (0.0116 mm Hg)

Log Koa (Koawin est ): 6.820

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

Mackay model : 1.94E-006

Octanol/air (Koa) model: 1.62E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.01E-005

Mackay model : 0.000155

Octanol/air (Koa) model: 0.00013

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 40.9703 E-12 cm3/molecule-sec

Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.133 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000113 (Junge-Pankow, Mackay avg)

0.00013 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 26.94 L/kg (MCI method)

Log Koc: 1.430 (MCI method)

Koc : 50.45 L/kg (Kow method)

Log Koc: 1.703 (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 = 1.084 (BCF = 12.12 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0305 days (HL = 0.09323 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.001 (BCF = 10.02)

Log BAF Arnot-Gobas method (upper trophic) = 1.001 (BAF = 10.02)

log Kow used: 2.15 (estimated)

Volatilization from Water:

Henry LC: 5.23E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1364 hours (56.85 days)

Half-Life from Model Lake : 1.499E+004 hours (624.4 days)

Removal In Wastewater Treatment:

Total removal: 2.44 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.31 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.667 6.27 1000

Water 33.7 360 1000

Soil 65.6 720 1000

Sediment 0.0995 3.24e+003 0

Persistence Time: 413 hr

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