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CAS Number:

SMILES : Cc1ccc(o1)Cn2cccc2

CHEM : 1-[(5-methylfuran-2-yl)methyl]pyrrole

MOL FOR: C10 H11 N1 O1

MOL WT : 161.21

------------------------------ 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) = 3.05

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

Boiling Pt (deg C): 242.60 (Adapted Stein & Brown method)

Melting Pt (deg C): 41.92 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0273 (Modified Grain method)

VP (Pa, 25 deg C) : 3.64 (Modified Grain method)

Subcooled liquid VP: 0.0389 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 167.6

log Kow used: 3.05 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 249.16 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Pyrazoles/Pyrroles

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

Bond Method : 1.72E-005 atm-m3/mole (1.74E+000 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: 3.455E-005 atm-m3/mole (3.501E+000 Pa-m3/mole)

VP: 0.0273 mm Hg (source: MPBPVP)

WS: 168 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.05 (KowWin est)

Log Kaw used: -3.153 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.203

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7255

Biowin2 (Non-Linear Model) : 0.7853

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7681 (weeks )

Biowin4 (Primary Survey Model) : 3.5466 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2676

Biowin6 (MITI Non-Linear Model): 0.2271

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1156

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): 5.19 Pa (0.0389 mm Hg)

Log Koa (Koawin est ): 6.203

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

Mackay model : 5.78E-007

Octanol/air (Koa) model: 3.92E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.09E-005

Mackay model : 4.63E-005

Octanol/air (Koa) model: 3.13E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 201.0700 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):

3.36E-005 (Junge-Pankow, Mackay avg)

3.13E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4425 L/kg (MCI method)

Log Koc: 3.646 (MCI method)

Koc : 443.3 L/kg (Kow method)

Log Koc: 2.647 (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 = 1.680 (BCF = 47.86 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0172 days (HL = 0.9612 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.963 (BCF = 91.84)

Log BAF Arnot-Gobas method (upper trophic) = 1.963 (BAF = 91.85)

log Kow used: 3.05 (estimated)

Volatilization from Water:

Henry LC: 1.72E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 44.52 hours (1.855 days)

Half-Life from Model Lake : 592.1 hours (24.67 days)

Removal In Wastewater Treatment:

Total removal: 7.01 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 5.98 percent

Total to Air: 0.90 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.136 1.28 1000

Water 22.9 360 1000

Soil 73.8 720 1000

Sediment 3.14 3.24e+003 0

Persistence Time: 468 hr

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