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: 25066-20-0

SMILES : O=C(NCCCN(=O)(C)C)CCCCCCCCCCCCCCCCC

CHEM : Octadecanamide, N- 3-(dimethylamino)propyl -, N-oxide

MOL FOR: C23 H48 N2 O2

MOL WT : 384.65

------------------------------ 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) = 6.58

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

Boiling Pt (deg C): 627.29 (Adapted Stein & Brown method)

Melting Pt (deg C): 272.06 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.72E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 3.62E-012 (Modified Grain method)

Subcooled liquid VP: 1.42E-011 mm Hg (25 deg C, Mod-Grain method)

: 1.9E-009 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.009115

log Kow used: 6.58 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00036324 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aliphatic Amines

Amides

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

Bond Method : 1.60E-016 atm-m3/mole (1.62E-011 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: 1.510E-012 atm-m3/mole (1.530E-007 Pa-m3/mole)

VP: 2.72E-014 mm Hg (source: MPBPVP)

WS: 0.00911 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.58 (KowWin est)

Log Kaw used: -14.184 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 20.764

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8830

Biowin2 (Non-Linear Model) : 0.8891

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5933 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7673 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6253

Biowin6 (MITI Non-Linear Model): 0.6859

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2321

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): 1.89E-009 Pa (1.42E-011 mm Hg)

Log Koa (Koawin est ): 20.764

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

Mackay model : 1.58E+003

Octanol/air (Koa) model: 1.43E+008

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 = 49.8646 E-12 cm3/molecule-sec

Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.574 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 : 2.981E+005 L/kg (MCI method)

Log Koc: 5.474 (MCI method)

Koc : 2.977E+004 L/kg (Kow method)

Log Koc: 4.474 (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 = 2.636 (BCF = 432 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1333 days (HL = 1.359 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.498 (BCF = 314.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.625 (BAF = 421.4)

log Kow used: 6.58 (estimated)

Volatilization from Water:

Henry LC: 1.6E-016 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.177E+012 hours (2.99E+011 days)

Half-Life from Model Lake : 7.829E+013 hours (3.262E+012 days)

Removal In Wastewater Treatment:

Total removal: 93.54 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 92.76 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 8.28e-005 5.15 1000

Water 4.01 900 1000

Soil 52.4 1.8e+003 1000

Sediment 43.6 8.1e+003 0

Persistence Time: 3.14e+003 hr

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