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: 26447-10-9

SMILES : Cc1cc(S(=O)(=O)ON(H)(H)(H)H)cc(C)c1

CHEM : Benzenesulfonic acid, dimethyl-, ammonium salt

MOL FOR: C8 H13 N1 O3 S1

MOL WT : 203.26

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = -0.13

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

Boiling Pt (deg C): 467.92 (Adapted Stein & Brown method)

Melting Pt (deg C): 197.61 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.67E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 3.57E-007 (Modified Grain method)

Subcooled liquid VP: 1.76E-007 mm Hg (25 deg C, Mod-Grain method)

: 2.34E-005 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 5.409e+004

log Kow used: -0.13 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 37.12 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.47E-017 atm-m3/mole (1.49E-012 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: 1.320E-014 atm-m3/mole (1.338E-009 Pa-m3/mole)

VP: 2.67E-009 mm Hg (source: MPBPVP)

WS: 5.41E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.13 (KowWin est)

Log Kaw used: -15.221 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.091

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7601

Biowin2 (Non-Linear Model) : 0.7819

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6003 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4174 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2058

Biowin6 (MITI Non-Linear Model): 0.1079

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6315

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): 2.35E-005 Pa (1.76E-007 mm Hg)

Log Koa (Koawin est ): 15.091

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

Mackay model : 0.128

Octanol/air (Koa) model: 303

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.822

Mackay model : 0.911

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.1131 E-12 cm3/molecule-sec

Half-Life = 3.436 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 41.230 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.866 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 254.3 L/kg (MCI method)

Log Koc: 2.405 (MCI method)

Koc : 10.34 L/kg (Kow method)

Log Koc: 1.015 (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 v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5442 days (HL = 0.02856 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.029 (BCF = 0.9354)

Log BAF Arnot-Gobas method (upper trophic) = -0.029 (BAF = 0.9354)

log Kow used: -0.13 (estimated)

Volatilization from Water:

Henry LC: 1.47E-017 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.678E+013 hours (2.366E+012 days)

Half-Life from Model Lake : 6.195E+014 hours (2.581E+013 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 8.8e-010 82.5 1000

Water 13.8 900 1000

Soil 86 1.8e+003 1000

Sediment 0.201 8.1e+003 0

Persistence Time: 1.74e+003 hr

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