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CAS Number: 18377-50-9

SMILES : COC(=O)c1cn(c2ccccc21)OC

CHEM :

MOL FOR: C11 H11 N1 O3

MOL WT : 205.21

------------------------------ 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) = 1.97

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

Boiling Pt (deg C): 319.17 (Adapted Stein & Brown method)

Melting Pt (deg C): 93.49 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000153 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0203 (Modified Grain method)

Subcooled liquid VP: 0.000701 mm Hg (25 deg C, Mod-Grain method)

: 0.0935 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 853.3

log Kow used: 1.97 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1108.5 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Pyrazoles/Pyrroles

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

Bond Method : Incomplete

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: 4.841E-008 atm-m3/mole (4.906E-003 Pa-m3/mole)

VP: 0.000153 mm Hg (source: MPBPVP)

WS: 853 mg/L (source: WSKOWWIN)

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

Can Not Estimate (can not calculate HenryLC)

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8240

Biowin2 (Non-Linear Model) : 0.9848

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8859 (weeks )

Biowin4 (Primary Survey Model) : 3.7806 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4873

Biowin6 (MITI Non-Linear Model): 0.4224

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3716

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): 0.0935 Pa (0.000701 mm Hg)

Log Koa (): not available

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

Mackay model : 3.21E-005

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00116

Mackay model : 0.00256

Octanol/air (Koa) model: not available

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 50.5239 E-12 cm3/molecule-sec

Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.540 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00186 (Junge-Pankow, Mackay avg)

not available (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1244 L/kg (MCI method)

Log Koc: 3.095 (MCI method)

Koc : 88.96 L/kg (Kow method)

Log Koc: 1.949 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec

Kb Half-Life at pH 8: 200.670 days

Kb Half-Life at pH 7: 5.494 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.967 (BCF = 9.277 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9738 days (HL = 0.1062 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.890 (BCF = 7.765)

Log BAF Arnot-Gobas method (upper trophic) = 0.890 (BAF = 7.765)

log Kow used: 1.97 (estimated)

Volatilization from Water:

Henry LC: 4.84E-008 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 1.733E+004 hours (721.9 days)

Half-Life from Model Lake : 1.891E+005 hours (7880 days)

Removal In Wastewater Treatment:

Total removal: 2.22 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.12 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.304 5.08 1000

Water 21.5 360 1000

Soil 77.3 720 1000

Sediment 0.918 3.24e+003 0

Persistence Time: 550 hr

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