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: 016128-68-0

SMILES : SCC(S)CC

CHEM : 1,2-Butanedithiol

MOL FOR: C4 H10 S2

MOL WT : 122.24

------------------------------ 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) = 2.12

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

Boiling Pt (deg C): 171.62 (Adapted Stein & Brown method)

Melting Pt (deg C): -46.93 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.45 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 193 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1524

log Kow used: 2.12 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 434.74 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 : 2.17E-004 atm-m3/mole (2.20E+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: 1.530E-004 atm-m3/mole (1.551E+001 Pa-m3/mole)

VP: 1.45 mm Hg (source: MPBPVP)

WS: 1.52E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.12 (KowWin est)

Log Kaw used: -2.052 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.172

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6893

Biowin2 (Non-Linear Model) : 0.7812

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9290 (weeks )

Biowin4 (Primary Survey Model) : 3.6714 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3970

Biowin6 (MITI Non-Linear Model): 0.4441

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6426

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): 175 Pa (1.31 mm Hg)

Log Koa (Koawin est ): 4.172

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

Mackay model : 1.72E-008

Octanol/air (Koa) model: 3.65E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.2E-007

Mackay model : 1.37E-006

Octanol/air (Koa) model: 2.92E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 98.1701 E-12 cm3/molecule-sec

Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.307 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.97E-007 (Junge-Pankow, Mackay avg)

2.92E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 115.8 L/kg (MCI method)

Log Koc: 2.064 (MCI method)

Koc : 69.11 L/kg (Kow method)

Log Koc: 1.840 (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 = 1.066 (BCF = 11.63 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0968 days (HL = 0.08002 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.957 (BCF = 9.065)

Log BAF Arnot-Gobas method (upper trophic) = 0.957 (BAF = 9.065)

log Kow used: 2.12 (estimated)

Volatilization from Water:

Henry LC: 0.000217 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.111 hours

Half-Life from Model Lake : 137.6 hours (5.732 days)

Removal In Wastewater Treatment:

Total removal: 11.57 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.11 percent

Total to Air: 9.37 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.551 2.62 1000

Water 25.7 360 1000

Soil 73.6 720 1000

Sediment 0.165 3.24e+003 0

Persistence Time: 336 hr

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