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: 167888-81-5

SMILES : CCCCCCCC(=O)NC(CCC(=O)O([Na]))C(=O)O([Na])

CHEM :

MOL FOR: C13 H21 N1 O5 Na2

MOL WT : 317.30

------------------------------ 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) = -3.68

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

Boiling Pt (deg C): 619.71 (Adapted Stein & Brown method)

Melting Pt (deg C): 268.52 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.76E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 6.34E-012 (Modified Grain method)

Subcooled liquid VP: 2.25E-011 mm Hg (25 deg C, Mod-Grain method)

: 3E-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): 1e+006

log Kow used: -3.68 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4459.8 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Amides -acid

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

Bond Method : 2.64E-016 atm-m3/mole (2.67E-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: 1.987E-020 atm-m3/mole (2.014E-015 Pa-m3/mole)

VP: 4.76E-014 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

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

Log Kow used: -3.68 (KowWin est)

Log Kaw used: -13.967 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.287

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0814

Biowin2 (Non-Linear Model) : 0.9930

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.5685 (days-weeks )

Biowin4 (Primary Survey Model) : 4.6990 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7330

Biowin6 (MITI Non-Linear Model): 0.7587

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2865

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): 3E-009 Pa (2.25E-011 mm Hg)

Log Koa (Koawin est ): 10.287

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

Mackay model : 1E+003

Octanol/air (Koa) model: 0.00475

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.276

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.1993 E-12 cm3/molecule-sec

Half-Life = 0.505 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.055 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.276 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 256.9 L/kg (MCI method)

Log Koc: 2.410 (MCI method)

Koc : 0.01243 L/kg (Kow method)

Log Koc: -1.905 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.2033 days (HL = 0.006262 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.171 (BCF = 1.482)

Log BAF Arnot-Gobas method (upper trophic) = 0.171 (BAF = 1.482)

log Kow used: 1.50 (estimated)

Volatilization from Water:

Henry LC: 2.64E-016 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.95E+012 hours (1.646E+011 days)

Half-Life from Model Lake : 4.31E+013 hours (1.796E+012 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 0.000577 12.1 1000

Water 19.1 208 1000

Soil 80.7 416 1000

Sediment 0.175 1.87e+003 0

Persistence Time: 460 hr

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