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: 17042-24-9

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

CHEM : 2-sulfanylpentan-3-one

MOL FOR: C5 H10 O1 S1

MOL WT : 118.19

------------------------------ 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) = 0.62

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

Boiling Pt (deg C): 160.65 (Adapted Stein & Brown method)

Melting Pt (deg C): -37.76 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.44 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 325 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 3.026e+004

log Kow used: 0.62 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 19196 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 : 3.10E-006 atm-m3/mole (3.14E-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: 1.254E-005 atm-m3/mole (1.271E+000 Pa-m3/mole)

VP: 2.44 mm Hg (source: MPBPVP)

WS: 3.03E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.62 (KowWin est)

Log Kaw used: -3.897 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.517

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6981

Biowin2 (Non-Linear Model) : 0.7063

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9155 (weeks )

Biowin4 (Primary Survey Model) : 3.6550 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4778

Biowin6 (MITI Non-Linear Model): 0.5782

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1452

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): 296 Pa (2.22 mm Hg)

Log Koa (Koawin est ): 4.517

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

Mackay model : 1.01E-008

Octanol/air (Koa) model: 8.07E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.66E-007

Mackay model : 8.11E-007

Octanol/air (Koa) model: 6.46E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 45.6103 E-12 cm3/molecule-sec

Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.814 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.88E-007 (Junge-Pankow, Mackay avg)

6.46E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 13.46 L/kg (MCI method)

Log Koc: 1.129 (MCI method)

Koc : 29.08 L/kg (Kow method)

Log Koc: 1.464 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5073 days (HL = 0.0311 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.055 (BCF = 1.134)

Log BAF Arnot-Gobas method (upper trophic) = 0.055 (BAF = 1.134)

log Kow used: 0.62 (estimated)

Volatilization from Water:

Henry LC: 3.1E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 206.4 hours (8.601 days)

Half-Life from Model Lake : 2343 hours (97.63 days)

Removal In Wastewater Treatment:

Total removal: 2.04 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 percent

Total to Air: 0.18 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.711 5.63 1000

Water 38.3 360 1000

Soil 60.9 720 1000

Sediment 0.0918 3.24e+003 0

Persistence Time: 377 hr

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