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: 2199-43-1

SMILES : n1cccc1C(=O)OCC

CHEM : 1H-Pyrrole-2-carboxylic acid, ethyl ester

MOL FOR: C7 H9 N1 O2

MOL WT : 139.16

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 1.21

Log Kow (Exper. database match) = 1.73

Exper. Ref: YAMAGAMI,C ET AL. (1994)

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

Boiling Pt (deg C): 234.76 (Adapted Stein & Brown method)

Melting Pt (deg C): 31.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.051 (Modified Grain method)

VP (Pa, 25 deg C) : 6.8 (Modified Grain method)

Subcooled liquid VP: 0.0579 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2812

log Kow used: 1.73 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 16367 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Pyrazoles/Pyrroles

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

Bond Method : 7.76E-008 atm-m3/mole (7.86E-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: 3.321E-006 atm-m3/mole (3.365E-001 Pa-m3/mole)

VP: 0.051 mm Hg (source: MPBPVP)

WS: 2.81E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.73 (exp database)

Log Kaw used: -5.499 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.229

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8555

Biowin2 (Non-Linear Model) : 0.9940

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0319 (weeks )

Biowin4 (Primary Survey Model) : 3.8759 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7164

Biowin6 (MITI Non-Linear Model): 0.8537

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6681

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): 7.72 Pa (0.0579 mm Hg)

Log Koa (Koawin est ): 7.229

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

Mackay model : 3.89E-007

Octanol/air (Koa) model: 4.16E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.4E-005

Mackay model : 3.11E-005

Octanol/air (Koa) model: 0.000333

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 37.2209 E-12 cm3/molecule-sec

Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.448 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.26E-005 (Junge-Pankow, Mackay avg)

0.000333 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 67.18 L/kg (MCI method)

Log Koc: 1.827 (MCI method)

Koc : 65.53 L/kg (Kow method)

Log Koc: 1.816 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec

Kb Half-Life at pH 8: 212.462 days

Kb Half-Life at pH 7: 5.817 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.808 (BCF = 6.434 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0543 days (HL = 0.08825 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.690 (BCF = 4.895)

Log BAF Arnot-Gobas method (upper trophic) = 0.690 (BAF = 4.895)

log Kow used: 1.73 (expkow database)

Volatilization from Water:

Henry LC: 7.76E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8902 hours (370.9 days)

Half-Life from Model Lake : 9.721E+004 hours (4050 days)

Removal In Wastewater Treatment:

Total removal: 2.07 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.97 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 0.47 6.9 1000

Water 26.6 360 1000

Soil 72.8 720 1000

Sediment 0.122 3.24e+003 0

Persistence Time: 500 hr

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