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: 13678-73-4

SMILES : CC(=O)c2cccn2Cc1ccco1

CHEM : 1-[1-(furan-2-ylmethyl)-1H-pyrrol-2-yl]ethanone

MOL FOR: C11 H11 N1 O2

MOL WT : 189.22

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 2.18

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

Boiling Pt (deg C): 291.44 (Adapted Stein & Brown method)

Melting Pt (deg C): 81.33 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000891 (Modified Grain method)

VP (Pa, 25 deg C) : 0.119 (Modified Grain method)

Subcooled liquid VP: 0.00307 mm Hg (25 deg C, Mod-Grain method)

: 0.409 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 676.3

log Kow used: 2.18 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2927.1 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.84E-008 atm-m3/mole (2.88E-003 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: 3.280E-007 atm-m3/mole (3.324E-002 Pa-m3/mole)

VP: 0.000891 mm Hg (source: MPBPVP)

WS: 676 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.18 (KowWin est)

Log Kaw used: -5.935 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.115

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6643

Biowin2 (Non-Linear Model) : 0.4673

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7585 (weeks )

Biowin4 (Primary Survey Model) : 3.5525 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2610

Biowin6 (MITI Non-Linear Model): 0.1843

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2153

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): 0.409 Pa (0.00307 mm Hg)

Log Koa (Koawin est ): 8.115

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

Mackay model : 7.33E-006

Octanol/air (Koa) model: 3.2E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000265

Mackay model : 0.000586

Octanol/air (Koa) model: 0.00255

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 201.0360 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.638 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000425 (Junge-Pankow, Mackay avg)

0.00255 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1001 L/kg (MCI method)

Log Koc: 3.000 (MCI method)

Koc : 212.1 L/kg (Kow method)

Log Koc: 2.327 (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 v3.00):

Log BCF from regression-based method = 0.523 (BCF = 3.335 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3813 days (HL = 0.4157 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.178 (BCF = 15.08)

Log BAF Arnot-Gobas method (upper trophic) = 1.178 (BAF = 15.08)

log Kow used: 2.18 (estimated)

Volatilization from Water:

Henry LC: 2.84E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.836E+004 hours (1182 days)

Half-Life from Model Lake : 3.095E+005 hours (1.29E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.45 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.35 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 0.103 1.28 1000

Water 23 360 1000

Soil 76.1 720 1000

Sediment 0.815 3.24e+003 0

Persistence Time: 506 hr

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