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: 128932-51-4

SMILES : c1ccc(cc1)CC(=O)NC(CCC(=O)O([Na]))C(=O)N

CHEM :

MOL FOR: C13 H15 N2 O4 Na1

MOL WT : 286.27

------------------------------ 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) = -3.93

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

Boiling Pt (deg C): 723.61 (Adapted Stein & Brown method)

Melting Pt (deg C): 317.05 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2E-017 (Modified Grain method)

VP (Pa, 25 deg C) : 2.67E-015 (Modified Grain method)

Subcooled liquid VP: 3.88E-014 mm Hg (25 deg C, Mod-Grain method)

: 5.17E-012 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: -3.93 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.459e+005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Amides -acid

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

Bond Method : 1.25E-016 atm-m3/mole (1.27E-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: 7.533E-024 atm-m3/mole (7.633E-019 Pa-m3/mole)

VP: 2E-017 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: -3.93 (KowWin est)

Log Kaw used: -14.292 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.362

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2975

Biowin2 (Non-Linear Model) : 0.9995

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8185 (weeks )

Biowin4 (Primary Survey Model) : 4.1992 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3939

Biowin6 (MITI Non-Linear Model): 0.2764

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6075

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): 5.17E-012 Pa (3.88E-014 mm Hg)

Log Koa (Koawin est ): 10.362

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

Mackay model : 5.8E+005

Octanol/air (Koa) model: 0.00565

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.311

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 25.2197 E-12 cm3/molecule-sec

Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.089 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.311 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 24.61 L/kg (MCI method)

Log Koc: 1.391 (MCI method)

Koc : 0.008965 L/kg (Kow method)

Log Koc: -2.047 (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) = -3.4988 days (HL = 0.0003171 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.042 (BCF = 0.9076)

Log BAF Arnot-Gobas method (upper trophic) = -0.042 (BAF = 0.9076)

log Kow used: -0.12 (estimated)

Volatilization from Water:

Henry LC: 1.25E-016 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.925E+012 hours (3.302E+011 days)

Half-Life from Model Lake : 8.645E+013 hours (3.602E+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 0.118 10.2 1000

Water 26.4 360 1000

Soil 73.4 720 1000

Sediment 0.0756 3.24e+003 0

Persistence Time: 636 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy