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CAS Number: 118248-36-5

SMILES : c1coc(c1)Cc2cncc2

CHEM :

MOL FOR: C9 H9 N1 O1

MOL WT : 147.18

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 2.50

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

Boiling Pt (deg C): 257.06 (Adapted Stein & Brown method)

Melting Pt (deg C): 55.66 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00963 (Modified Grain method)

VP (Pa, 25 deg C) : 1.28 (Modified Grain method)

Subcooled liquid VP: 0.0185 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 568

log Kow used: 2.50 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 476.67 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Pyrazoles/Pyrroles

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

Bond Method : 8.07E-007 atm-m3/mole (8.17E-002 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: 3.283E-006 atm-m3/mole (3.327E-001 Pa-m3/mole)

VP: 0.00963 mm Hg (source: MPBPVP)

WS: 568 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.50 (KowWin est)

Log Kaw used: -4.482 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.982

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7321

Biowin2 (Non-Linear Model) : 0.8170

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7991 (weeks )

Biowin4 (Primary Survey Model) : 3.5669 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2679

Biowin6 (MITI Non-Linear Model): 0.2447

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1417

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): 2.47 Pa (0.0185 mm Hg)

Log Koa (Koawin est ): 6.982

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

Mackay model : 1.22E-006

Octanol/air (Koa) model: 2.36E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.39E-005

Mackay model : 9.73E-005

Octanol/air (Koa) model: 0.000188

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 200.9340 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.639 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

7.06E-005 (Junge-Pankow, Mackay avg)

0.000188 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2758 L/kg (MCI method)

Log Koc: 3.441 (MCI method)

Koc : 147.7 L/kg (Kow method)

Log Koc: 2.169 (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 v3.01):

Log BCF from regression-based method = 1.319 (BCF = 20.84 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0623 days (HL = 0.8664 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.495 (BCF = 31.29)

Log BAF Arnot-Gobas method (upper trophic) = 1.495 (BAF = 31.29)

log Kow used: 2.50 (estimated)

Volatilization from Water:

Henry LC: 8.07E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 881.4 hours (36.73 days)

Half-Life from Model Lake : 9717 hours (404.9 days)

Removal In Wastewater Treatment:

Total removal: 3.14 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.99 percent

Total to Air: 0.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.128 1.28 1000

Water 24.1 360 1000

Soil 73.6 720 1000

Sediment 2.12 3.24e+003 0

Persistence Time: 471 hr

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