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: 23838-27-9

SMILES : CCCSSSC=CC

CHEM : (E)-1-propylsulfanyldisulfanylprop-1-ene

MOL FOR: C6 H12 S3

MOL WT : 180.34

------------------------------ 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) = 3.62

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

Boiling Pt (deg C): 259.01 (Adapted Stein & Brown method)

Melting Pt (deg C): 9.96 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0168 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.24 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 44.2

log Kow used: 3.62 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 68.724 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.45E-002 atm-m3/mole (1.47E+003 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: 9.019E-005 atm-m3/mole (9.139E+000 Pa-m3/mole)

VP: 0.0168 mm Hg (source: MPBPVP)

WS: 44.2 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.62 (KowWin est)

Log Kaw used: -0.227 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.847

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6617

Biowin2 (Non-Linear Model) : 0.6101

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8006 (weeks )

Biowin4 (Primary Survey Model) : 3.5875 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2877

Biowin6 (MITI Non-Linear Model): 0.1511

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5819

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.6147

BioHC Half-Life (days) : 4.1184

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 2.23 Pa (0.0167 mm Hg)

Log Koa (Koawin est ): 3.847

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

Mackay model : 1.35E-006

Octanol/air (Koa) model: 1.73E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.87E-005

Mackay model : 0.000108

Octanol/air (Koa) model: 1.38E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 516.8129 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 524.4129 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 14.901 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 14.685 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

7.82E-005 (Junge-Pankow, Mackay avg)

1.38E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 796 L/kg (MCI method)

Log Koc: 2.901 (MCI method)

Koc : 1385 L/kg (Kow method)

Log Koc: 3.141 (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 = 0.717 (BCF = 5.21 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1498 days (HL = 0.7082 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.251 (BCF = 178.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.251 (BAF = 178.2)

log Kow used: 3.62 (estimated)

Volatilization from Water:

Henry LC: 0.0145 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.425 hours

Half-Life from Model Lake : 128.1 hours (5.339 days)

Removal In Wastewater Treatment:

Total removal: 86.12 percent

Total biodegradation: 0.07 percent

Total sludge adsorption: 9.86 percent

Total to Air: 76.20 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.352 0.492 1000

Water 42.1 360 1000

Soil 56.4 720 1000

Sediment 1.22 3.24e+003 0

Persistence Time: 148 hr

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