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: 50363-43-4

SMILES : S1CC(SC1)C

CHEM : 4-methyl-1,3-dithiolane

MOL FOR: C4 H8 S2

MOL WT : 120.23

------------------------------ 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) = 2.10

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

Boiling Pt (deg C): 161.76 (Adapted Stein & Brown method)

Melting Pt (deg C): 4.13 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.31 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 308 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1600

log Kow used: 2.10 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4161.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.91E-006 atm-m3/mole (4.97E-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: 2.284E-004 atm-m3/mole (2.314E+001 Pa-m3/mole)

VP: 2.31 mm Hg (source: MPBPVP)

WS: 1.6E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.10 (KowWin est)

Log Kaw used: -3.697 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.797

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6903

Biowin2 (Non-Linear Model) : 0.7861

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9335 (weeks )

Biowin4 (Primary Survey Model) : 3.6743 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4068

Biowin6 (MITI Non-Linear Model): 0.3584

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5559

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.1176

BioHC Half-Life (days) : 13.1109

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

Vapor pressure (liquid/subcooled): 280 Pa (2.1 mm Hg)

Log Koa (Koawin est ): 5.797

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

Mackay model : 1.07E-008

Octanol/air (Koa) model: 1.54E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.87E-007

Mackay model : 8.57E-007

Octanol/air (Koa) model: 1.23E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 57.5818 E-12 cm3/molecule-sec

Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.229 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

6.22E-007 (Junge-Pankow, Mackay avg)

1.23E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 128.3 L/kg (MCI method)

Log Koc: 2.108 (MCI method)

Koc : 66.4 L/kg (Kow method)

Log Koc: 1.822 (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 = 1.055 (BCF = 11.35 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7485 days (HL = 0.1784 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.049 (BCF = 11.2)

Log BAF Arnot-Gobas method (upper trophic) = 1.049 (BAF = 11.2)

log Kow used: 2.10 (estimated)

Volatilization from Water:

Henry LC: 4.91E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 131.9 hours (5.494 days)

Half-Life from Model Lake : 1531 hours (63.77 days)

Removal In Wastewater Treatment:

Total removal: 2.62 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.25 percent

Total to Air: 0.28 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.473 4.46 1000

Water 27.4 360 1000

Soil 72 720 1000

Sediment 0.189 3.24e+003 0

Persistence Time: 440 hr

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