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: 31691-97-1


CHEM : Poly(oxy-1,2-ethanediyl), -sulfo- -(4-nonylphenoxy)-, ammonium salt

MOL FOR: C25 H47 N1 O9 S1

MOL WT : 537.71

------------------------------ 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) = 3.13

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

Boiling Pt (deg C): 737.51 (Adapted Stein & Brown method)

Melting Pt (deg C): 323.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.98E-018 (Modified Grain method)

VP (Pa, 25 deg C) : 9.31E-016 (Modified Grain method)

Subcooled liquid VP: 1.63E-014 mm Hg (25 deg C, Mod-Grain method)

: 2.18E-012 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.8677

log Kow used: 3.13 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0033285 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.39E-025 atm-m3/mole (1.41E-020 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: 5.691E-018 atm-m3/mole (5.767E-013 Pa-m3/mole)

VP: 6.98E-018 mm Hg (source: MPBPVP)

WS: 0.868 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.13 (KowWin est)

Log Kaw used: -23.245 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 26.375

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.6029

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1416 (months )

Biowin4 (Primary Survey Model) : 3.3106 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1219

Biowin6 (MITI Non-Linear Model): 0.0152

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.9116

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): 2.17E-012 Pa (1.63E-014 mm Hg)

Log Koa (Koawin est ): 26.375

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

Mackay model : 1.38E+006

Octanol/air (Koa) model: 5.82E+013

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 101.0163 E-12 cm3/molecule-sec

Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.271 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.977E+004 L/kg (MCI method)

Log Koc: 4.296 (MCI method)

Koc : 324.6 L/kg (Kow method)

Log Koc: 2.511 (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 = 1.850 (BCF = 70.79 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8999 days (HL = 0.1259 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.581 (BCF = 38.09)

Log BAF Arnot-Gobas method (upper trophic) = 1.581 (BAF = 38.09)

log Kow used: 3.13 (estimated)

Volatilization from Water:

Henry LC: 1.39E-025 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.767E+021 hours (4.07E+020 days)

Half-Life from Model Lake : 1.066E+023 hours (4.44E+021 days)

Removal In Wastewater Treatment:

Total removal: 6.96 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.83 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 8.51e-011 2.54 1000

Water 7.22 1.44e+003 1000

Soil 81.9 2.88e+003 1000

Sediment 10.9 1.3e+004 0

Persistence Time: 3.21e+003 hr

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