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CAS Number: 617-92-5

SMILES : c(cc1)cn1CC

CHEM : 1H-PYRROLE, 1-ETHYL-

MOL FOR: C6 H9 N1

MOL WT : 95.15

------------------------------ 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) = 1.92

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

Boiling Pt (deg C): 130.27 (Adapted Stein & Brown method)

Melting Pt (deg C): -40.58 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 10.2 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.36E+003 (Mean VP of Antoine & Grain methods)

BP (exp database): 129.5 deg C

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

Water Solubility at 25 deg C (mg/L): 2783

log Kow used: 1.92 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3567.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Pyrazoles/Pyrroles

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

Bond Method : 2.57E-004 atm-m3/mole (2.60E+001 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: 4.589E-004 atm-m3/mole (4.649E+001 Pa-m3/mole)

VP: 10.2 mm Hg (source: MPBPVP)

WS: 2.78E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.92 (KowWin est)

Log Kaw used: -1.979 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.899

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7022

Biowin2 (Non-Linear Model) : 0.8399

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9889 (weeks )

Biowin4 (Primary Survey Model) : 3.7105 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5118

Biowin6 (MITI Non-Linear Model): 0.6701

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4008

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): 1.26E+003 Pa (9.48 mm Hg)

Log Koa (Koawin est ): 3.899

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

Mackay model : 2.37E-009

Octanol/air (Koa) model: 1.95E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.57E-008

Mackay model : 1.9E-007

Octanol/air (Koa) model: 1.56E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 111.1013 E-12 cm3/molecule-sec

Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.155 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.38E-007 (Junge-Pankow, Mackay avg)

1.56E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 244.8 L/kg (MCI method)

Log Koc: 2.389 (MCI method)

Koc : 46.34 L/kg (Kow method)

Log Koc: 1.666 (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 = 0.932 (BCF = 8.55 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1430 days (HL = 1.39 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.975 (BCF = 9.449)

Log BAF Arnot-Gobas method (upper trophic) = 0.975 (BAF = 9.449)

log Kow used: 1.92 (estimated)

Volatilization from Water:

Henry LC: 0.000257 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.218 hours

Half-Life from Model Lake : 116.9 hours (4.871 days)

Removal In Wastewater Treatment:

Total removal: 12.76 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.90 percent

Total to Air: 10.77 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.429 2.31 1000

Water 22.4 360 1000

Soil 77 720 1000

Sediment 0.249 3.24e+003 0

Persistence Time: 367 hr

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