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 Num: 052195-40-1

SMILES : S(C)C=CC

CHEM : 1-PROPENE, 1-(METHYLTHIO)-, (Z)-

MOL FOR: C4 H8 S1

MOL WT : 88.17

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.99

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

Boiling Pt (deg C): 100.35 (Adapted Stein & Brown method)

Melting Pt (deg C): -82.03 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 36.9 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 4.92E+003 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 2508

log Kow used: 1.99 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6970.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.45E-003 atm-m3/mole (3.50E+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: 1.707E-003 atm-m3/mole (1.730E+002 Pa-m3/mole)

VP: 36.9 mm Hg (source: MPBPVP)

WS: 2.51E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.99 (KowWin est)

Log Kaw used: -0.851 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 2.841

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7056

Biowin2 (Non-Linear Model) : 0.8528

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0043 (weeks )

Biowin4 (Primary Survey Model) : 3.7205 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4630

Biowin6 (MITI Non-Linear Model): 0.5190

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5299

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.3491

BioHC Half-Life (days) : 2.2342

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

Vapor pressure (liquid/subcooled): 4.67E+003 Pa (35 mm Hg)

Log Koa (Koawin est ): 2.841

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

Mackay model : 6.43E-010

Octanol/air (Koa) model: 1.7E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.32E-008

Mackay model : 5.14E-008

Octanol/air (Koa) model: 1.36E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 59.2968 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 66.8968 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.165 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.919 Hrs (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):

3.73E-008 (Junge-Pankow, Mackay avg)

1.36E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 72.17 L/kg (MCI method)

Log Koc: 1.858 (MCI method)

Koc : 53.3 L/kg (Kow method)

Log Koc: 1.727 (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 = 0.981 (BCF = 9.562 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4634 days (HL = 0.344 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.002 (BCF = 10.05)

Log BAF Arnot-Gobas method (upper trophic) = 1.002 (BAF = 10.05)

log Kow used: 1.99 (estimated)

Volatilization from Water:

Henry LC: 0.00345 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.118 hours

Half-Life from Model Lake : 90.93 hours (3.789 days)

Removal In Wastewater Treatment:

Total removal: 58.39 percent

Total biodegradation: 0.05 percent

Total sludge adsorption: 1.18 percent

Total to Air: 57.15 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.77 3.97 1000

Water 58.1 360 1000

Soil 37.9 720 1000

Sediment 0.277 3.24e+003 0

Persistence Time: 111 hr

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