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 Number: 93941-94-7

SMILES : S(=O)(=O)(O)CC(O)CN(C)(C)(CCCNC(=O)CCCCCCCC=CCCCCCCCC)

CHEM :

MOL FOR: C26 H53 N2 O5 S1

MOL WT : 505.78

------------------------------ 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) = 0.39

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

Boiling Pt (deg C): 831.50 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.1E-025 (Modified Grain method)

VP (Pa, 25 deg C) : 1.47E-023 (Modified Grain method)

Subcooled liquid VP: 5.63E-022 mm Hg (25 deg C, Mod-Grain method)

: 7.51E-020 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 303

log Kow used: 0.39 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.4491 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Amides -acid

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

Bond Method : 2.21E-027 atm-m3/mole (2.24E-022 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: 2.416E-028 atm-m3/mole (2.448E-023 Pa-m3/mole)

VP: 1.1E-025 mm Hg (source: MPBPVP)

WS: 303 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.39 (KowWin est)

Log Kaw used: -25.044 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 25.434

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0924

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6781 (weeks-months)

Biowin4 (Primary Survey Model) : 3.8991 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3878

Biowin6 (MITI Non-Linear Model): 0.1475

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4123

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): 7.51E-020 Pa (5.63E-022 mm Hg)

Log Koa (Koawin est ): 25.434

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

Mackay model : 4E+013

Octanol/air (Koa) model: 6.67E+012

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 = 125.2955 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 132.8955 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.024 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.966 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

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 : 3633 L/kg (MCI method)

Log Koc: 3.560 (MCI method)

Koc : 4.137 L/kg (Kow method)

Log Koc: 0.617 (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) = -2.1343 days (HL = 0.00734 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.021 (BCF = 0.952)

Log BAF Arnot-Gobas method (upper trophic) = -0.021 (BAF = 0.952)

log Kow used: 0.39 (estimated)

Volatilization from Water:

Henry LC: 2.21E-027 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.958E+023 hours (2.483E+022 days)

Half-Life from Model Lake : 6.5E+024 hours (2.708E+023 days)

Removal In Wastewater Treatment:

Total removal: 1.86 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 8.01e-005 1.04 1000

Water 11 900 1000

Soil 86.7 1.8e+003 1000

Sediment 2.3 8.1e+003 0

Persistence Time: 1.88e+003 hr

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