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: 851768-52-0

SMILES : CCC(C)(CC(=O)C)S

CHEM : 4-methyl-4-sulfanylhexan-2-one

MOL FOR: C7 H14 O1 S1

MOL WT : 146.25

------------------------------ 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) = 1.56

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

Boiling Pt (deg C): 194.17 (Adapted Stein & Brown method)

Melting Pt (deg C): -7.99 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.482 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 64.3 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 3651

log Kow used: 1.56 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2941.6 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 : 5.46E-006 atm-m3/mole (5.53E-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: 2.540E-005 atm-m3/mole (2.574E+000 Pa-m3/mole)

VP: 0.482 mm Hg (source: MPBPVP)

WS: 3.65E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.56 (KowWin est)

Log Kaw used: -3.651 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.211

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5008

Biowin2 (Non-Linear Model) : 0.2237

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6414 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4611 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5625

Biowin6 (MITI Non-Linear Model): 0.6114

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0768

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): 58.7 Pa (0.44 mm Hg)

Log Koa (Koawin est ): 5.211

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

Mackay model : 5.11E-008

Octanol/air (Koa) model: 3.99E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.85E-006

Mackay model : 4.09E-006

Octanol/air (Koa) model: 3.19E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 34.9470 E-12 cm3/molecule-sec

Half-Life = 0.306 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.673 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.97E-006 (Junge-Pankow, Mackay avg)

3.19E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 35 L/kg (MCI method)

Log Koc: 1.544 (MCI method)

Koc : 96.29 L/kg (Kow method)

Log Koc: 1.984 (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 = 0.698 (BCF = 4.984 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1268 days (HL = 0.07467 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.553 (BCF = 3.571)

Log BAF Arnot-Gobas method (upper trophic) = 0.553 (BAF = 3.571)

log Kow used: 1.56 (estimated)

Volatilization from Water:

Henry LC: 5.46E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 130.9 hours (5.455 days)

Half-Life from Model Lake : 1530 hours (63.73 days)

Removal In Wastewater Treatment:

Total removal: 2.29 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.89 percent

Total to Air: 0.31 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.478 7.35 1000

Water 32.5 900 1000

Soil 66.9 1.8e+003 1000

Sediment 0.116 8.1e+003 0

Persistence Time: 751 hr

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