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: 106359-54-0

SMILES : c1ccc(cc1)c2ccc(cc2)C(=O)NO


MOL FOR: C13 H11 N1 O2

MOL WT : 213.24

------------------------------ 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) = 2.38

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

Boiling Pt (deg C): 444.56 (Adapted Stein & Brown method)

Melting Pt (deg C): 177.34 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.32E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 3.09E-008 (Modified Grain method)

Subcooled liquid VP: 8.86E-009 mm Hg (25 deg C, Mod-Grain method)

: 1.18E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 348.1

log Kow used: 2.38 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 418.51 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : 3.41E-013 atm-m3/mole (3.45E-008 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: 1.870E-013 atm-m3/mole (1.895E-008 Pa-m3/mole)

VP: 2.32E-010 mm Hg (source: MPBPVP)

WS: 348 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.38 (KowWin est)

Log Kaw used: -10.856 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.236

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7741

Biowin2 (Non-Linear Model) : 0.8557

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7500 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5450 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1517

Biowin6 (MITI Non-Linear Model): 0.0725

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1954

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): 1.18E-006 Pa (8.86E-009 mm Hg)

Log Koa (Koawin est ): 13.236

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

Mackay model : 2.54

Octanol/air (Koa) model: 4.23

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.989

Mackay model : 0.995

Octanol/air (Koa) model: 0.997

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.9752 E-12 cm3/molecule-sec

Half-Life = 0.893 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.718 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.992 (Junge-Pankow, Mackay avg)

0.997 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1164 L/kg (MCI method)

Log Koc: 3.066 (MCI method)

Koc : 102.9 L/kg (Kow method)

Log Koc: 2.012 (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 = 1.236 (BCF = 17.22 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0908 days (HL = 0.8114 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.380 (BCF = 24)

Log BAF Arnot-Gobas method (upper trophic) = 1.380 (BAF = 24)

log Kow used: 2.38 (estimated)

Volatilization from Water:

Henry LC: 3.41E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.507E+009 hours (1.045E+008 days)

Half-Life from Model Lake : 2.735E+010 hours (1.14E+009 days)

Removal In Wastewater Treatment:

Total removal: 2.80 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.70 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 0.000308 21.4 1000

Water 11.7 900 1000

Soil 87.6 1.8e+003 1000

Sediment 0.758 8.1e+003 0

Persistence Time: 1.84e+003 hr

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