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CAS Number: 13679-79-3

SMILES : CC(C)CCn1cccc1

CHEM : 1-(3-methylbutyl)-1H-pyrrole

MOL FOR: C9 H15 N1

MOL WT : 137.23

------------------------------ 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) = 3.32

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

Boiling Pt (deg C): 182.47 (Adapted Stein & Brown method)

Melting Pt (deg C): -15.94 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.856 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 114 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 126.4

log Kow used: 3.32 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 211.15 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Pyrazoles/Pyrroles

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

Bond Method : 6.01E-004 atm-m3/mole (6.09E+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: 1.223E-003 atm-m3/mole (1.239E+002 Pa-m3/mole)

VP: 0.856 mm Hg (source: MPBPVP)

WS: 126 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.32 (KowWin est)

Log Kaw used: -1.610 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.930

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6822

Biowin2 (Non-Linear Model) : 0.7427

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8959 (weeks )

Biowin4 (Primary Survey Model) : 3.6498 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3857

Biowin6 (MITI Non-Linear Model): 0.4608

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1813

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): 104 Pa (0.778 mm Hg)

Log Koa (Koawin est ): 4.930

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

Mackay model : 2.89E-008

Octanol/air (Koa) model: 2.09E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.04E-006

Mackay model : 2.31E-006

Octanol/air (Koa) model: 1.67E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 115.2826 E-12 cm3/molecule-sec

Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.113 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.68E-006 (Junge-Pankow, Mackay avg)

1.67E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1246 L/kg (MCI method)

Log Koc: 3.096 (MCI method)

Koc : 760.4 L/kg (Kow method)

Log Koc: 2.881 (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 = 1.856 (BCF = 71.71 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5434 days (HL = 3.494 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.283 (BCF = 191.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.283 (BAF = 192)

log Kow used: 3.32 (estimated)

Volatilization from Water:

Henry LC: 0.000601 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.337 hours

Half-Life from Model Lake : 123.7 hours (5.155 days)

Removal In Wastewater Treatment:

Total removal: 27.58 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 8.44 percent

Total to Air: 19.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.386 2.23 1000

Water 18.2 360 1000

Soil 80.6 720 1000

Sediment 0.78 3.24e+003 0

Persistence Time: 392 hr

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