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CAS Number: 1551-06-0

SMILES : n(cc1)c(c1)CC

CHEM : 1H-PYRROLE, 2-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

Log Kow (Exper. database match) = 1.59

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 170.51 (Adapted Stein & Brown method)

Melting Pt (deg C): -14.39 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.08 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 277 (Mean VP of Antoine & Grain methods)

BP (exp database): 164 deg C

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

Water Solubility at 25 deg C (mg/L): 5295

log Kow used: 1.59 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2229.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Pyrazoles/Pyrroles

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

Bond Method : 1.33E-005 atm-m3/mole (1.35E+000 Pa-m3/mole)

Group Method: 1.65E-005 atm-m3/mole (1.68E+000 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 4.918E-005 atm-m3/mole (4.983E+000 Pa-m3/mole)

VP: 2.08 mm Hg (source: MPBPVP)

WS: 5.3E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.59 (exp database)

Log Kaw used: -3.265 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.855

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7569

Biowin2 (Non-Linear Model) : 0.9033

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9141 (weeks )

Biowin4 (Primary Survey Model) : 3.6419 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3985

Biowin6 (MITI Non-Linear Model): 0.5085

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3484

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): 252 Pa (1.89 mm Hg)

Log Koa (Koawin est ): 4.855

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

Mackay model : 1.19E-008

Octanol/air (Koa) model: 1.76E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.3E-007

Mackay model : 9.52E-007

Octanol/air (Koa) model: 1.41E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 201.1013 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):

6.91E-007 (Junge-Pankow, Mackay avg)

1.41E-006 (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 : 23.96 L/kg (Kow method)

Log Koc: 1.380 (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 = 0.716 (BCF = 5.201 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4066 days (HL = 0.3921 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.674 (BCF = 4.715)

Log BAF Arnot-Gobas method (upper trophic) = 0.674 (BAF = 4.715)

log Kow used: 1.59 (expkow database)

Volatilization from Water:

Henry LC: 1.65E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 35.61 hours (1.484 days)

Half-Life from Model Lake : 470.2 hours (19.59 days)

Removal In Wastewater Treatment:

Total removal: 2.90 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.89 percent

Total to Air: 0.91 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.147 1.28 1000

Water 25.5 360 1000

Soil 74.1 720 1000

Sediment 0.284 3.24e+003 0

Persistence Time: 441 hr

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