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: 000103-19-5

SMILES : S(Sc(ccc(c1)C)c1)c(ccc(c2)C)c2

CHEM : Disulfide, bis(4-methylphenyl)

MOL FOR: C14 H14 S2

MOL WT : 246.39

------------------------------ 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) = 5.40

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

Boiling Pt (deg C): 360.37 (Adapted Stein & Brown method)

Melting Pt (deg C): 108.91 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.66E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00621 (Modified Grain method)

MP (exp database): 47.5 deg C

Subcooled liquid VP: 7.48E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00998 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.6042

log Kow used: 5.40 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.10676 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 5.90E-005 atm-m3/mole (5.98E+000 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: 2.500E-005 atm-m3/mole (2.534E+000 Pa-m3/mole)

VP: 4.66E-005 mm Hg (source: MPBPVP)

WS: 0.604 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.40 (KowWin est)

Log Kaw used: -2.618 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.018

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7396

Biowin2 (Non-Linear Model) : 0.6602

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5050 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3552 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1278

Biowin6 (MITI Non-Linear Model): 0.0469

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6709

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.8644

BioHC Half-Life (days) : 7.3173

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

Vapor pressure (liquid/subcooled): 0.00997 Pa (7.48E-005 mm Hg)

Log Koa (Koawin est ): 8.018

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

Mackay model : 0.000301

Octanol/air (Koa) model: 2.56E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0107

Mackay model : 0.0235

Octanol/air (Koa) model: 0.00204

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 256.0918 E-12 cm3/molecule-sec

Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.501 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0171 (Junge-Pankow, Mackay avg)

0.00204 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.297E+004 L/kg (MCI method)

Log Koc: 4.633 (MCI method)

Koc : 4.856E+004 L/kg (Kow method)

Log Koc: 4.686 (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 = 1.890 (BCF = 77.69 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.9485 days (HL = 8.882 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.458 (BCF = 2868)

Log BAF Arnot-Gobas method (upper trophic) = 3.709 (BAF = 5117)

log Kow used: 5.40 (estimated)

Volatilization from Water:

Henry LC: 5.9E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 17.18 hours

Half-Life from Model Lake : 319 hours (13.29 days)

Removal In Wastewater Treatment:

Total removal: 86.95 percent

Total biodegradation: 0.73 percent

Total sludge adsorption: 85.97 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 0.0426 1 1000

Water 10.2 900 1000

Soil 65.5 1.8e+003 1000

Sediment 24.3 8.1e+003 0

Persistence Time: 1.32e+003 hr

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