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: 4028-10-8

SMILES : CCCCCCCCCCCCCCCC(=O)N(C)CC(=O)O([Na])

CHEM :

MOL FOR: C19 H36 N1 O3 Na1

MOL WT : 349.49

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 2.33

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

Boiling Pt (deg C): 645.33 (Adapted Stein & Brown method)

Melting Pt (deg C): 280.49 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.13E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 9.51E-013 (Modified Grain method)

Subcooled liquid VP: 4.75E-012 mm Hg (25 deg C, Mod-Grain method)

: 6.34E-010 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 63.41

log Kow used: 2.33 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.24676 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Amides -acid

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

Bond Method : 4.24E-010 atm-m3/mole (4.30E-005 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: 5.171E-017 atm-m3/mole (5.239E-012 Pa-m3/mole)

VP: 7.13E-015 mm Hg (source: MPBPVP)

WS: 63.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.33 (KowWin est)

Log Kaw used: -7.761 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.091

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9829

Biowin2 (Non-Linear Model) : 0.9717

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0841 (weeks )

Biowin4 (Primary Survey Model) : 4.2353 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7876

Biowin6 (MITI Non-Linear Model): 0.8281

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3680

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 6.33E-010 Pa (4.75E-012 mm Hg)

Log Koa (Koawin est ): 10.091

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

Mackay model : 4.74E+003

Octanol/air (Koa) model: 0.00303

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.195

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 38.9464 E-12 cm3/molecule-sec

Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.296 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.195 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1972 L/kg (MCI method)

Log Koc: 3.295 (MCI method)

Koc : 24.95 L/kg (Kow method)

Log Koc: 1.397 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2776 days (HL = 0.5277 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.256 (BCF = 180.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.263 (BAF = 183.2)

log Kow used: 6.06 (estimated)

Volatilization from Water:

Henry LC: 4.24E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.581E+006 hours (1.076E+005 days)

Half-Life from Model Lake : 2.816E+007 hours (1.173E+006 days)

Removal In Wastewater Treatment:

Total removal: 2.69 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.60 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 0.429 6.59 1000

Water 21.8 360 1000

Soil 76.4 720 1000

Sediment 1.41 3.24e+003 0

Persistence Time: 535 hr

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