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 : CC(C)CC(=O)C(C(C)C)SCC(=C)C

CHEM :

MOL FOR: C13 H24 O1 S1

MOL WT : 228.40

------------------------------ 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) = 3.97

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

Boiling Pt (deg C): 271.63 (Adapted Stein & Brown method)

Melting Pt (deg C): 15.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00844 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.13 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 12.62

log Kow used: 3.97 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 28.568 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 5.96E-006 atm-m3/mole (6.03E-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: 2.010E-004 atm-m3/mole (2.036E+001 Pa-m3/mole)

VP: 0.00844 mm Hg (source: MPBPVP)

WS: 12.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.97 (KowWin est)

Log Kaw used: -3.613 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.583

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6456

Biowin2 (Non-Linear Model) : 0.3346

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6720 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4960 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1117

Biowin6 (MITI Non-Linear Model): 0.0744

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5463

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): 1.16 Pa (0.00868 mm Hg)

Log Koa (Koawin est ): 7.583

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

Mackay model : 2.59E-006

Octanol/air (Koa) model: 9.4E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.36E-005

Mackay model : 0.000207

Octanol/air (Koa) model: 0.000751

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 91.1432 E-12 cm3/molecule-sec

Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.408 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00015 (Junge-Pankow, Mackay avg)

0.000751 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1089 L/kg (MCI method)

Log Koc: 3.037 (MCI method)

Koc : 2073 L/kg (Kow method)

Log Koc: 3.317 (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 = 2.287 (BCF = 193.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1845 days (HL = 0.6539 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.334 (BCF = 215.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.334 (BAF = 215.9)

log Kow used: 3.97 (estimated)

Volatilization from Water:

Henry LC: 5.96E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 150 hours (6.25 days)

Half-Life from Model Lake : 1763 hours (73.46 days)

Removal In Wastewater Treatment:

Total removal: 28.91 percent

Total biodegradation: 0.31 percent

Total sludge adsorption: 28.37 percent

Total to Air: 0.24 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.116 2.51 1000

Water 17.9 900 1000

Soil 80.9 1.8e+003 1000

Sediment 1.09 8.1e+003 0

Persistence Time: 1.04e+003 hr

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