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: 068411-30-3

SMILES : [Na]OS(=O)(=O)c1cc(ccc1)CCCCCCCCCC

CHEM : ALKYLBENZENESULFONIC ACID, SODIUM SALT C10-C13

MOL FOR: C16 H25 O3 S1 Na1

MOL WT : 320.43

------------------------------ 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) = 2.02

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

Boiling Pt (deg C): 637.41 (Adapted Stein & Brown method)

Melting Pt (deg C): 276.79 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.28E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 1.71E-012 (Modified Grain method)

Subcooled liquid VP: 7.7E-012 mm Hg (25 deg C, Mod-Grain method)

: 1.03E-009 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 177

log Kow used: 2.02 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0028805 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.57E-008 atm-m3/mole (3.62E-003 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: 3.049E-017 atm-m3/mole (3.089E-012 Pa-m3/mole)

VP: 1.28E-014 mm Hg (source: MPBPVP)

WS: 177 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.02 (KowWin est)

Log Kaw used: -5.836 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.856

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5448

Biowin2 (Non-Linear Model) : 0.5407

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9053 (weeks )

Biowin4 (Primary Survey Model) : 3.6393 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2193

Biowin6 (MITI Non-Linear Model): 0.1679

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2336

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): 1.03E-009 Pa (7.7E-012 mm Hg)

Log Koa (Koawin est ): 7.856

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

Mackay model : 2.92E+003

Octanol/air (Koa) model: 1.76E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.00141

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 13.3921 E-12 cm3/molecule-sec

Half-Life = 0.799 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.584 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.00141 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3728 L/kg (MCI method)

Log Koc: 3.571 (MCI method)

Koc : 110.3 L/kg (Kow method)

Log Koc: 2.042 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1570 days (HL = 0.6966 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.310 (BCF = 204.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.310 (BAF = 204.3)

log Kow used: 3.80 (estimated)

Volatilization from Water:

Henry LC: 3.57E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.936E+004 hours (1223 days)

Half-Life from Model Lake : 3.204E+005 hours (1.335E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.27 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.17 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 0.726 19.2 1000

Water 19.5 360 1000

Soil 77.5 720 1000

Sediment 2.27 3.24e+003 0

Persistence Time: 604 hr

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