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CAS Number: 70735-79-4

SMILES : CC(=O)c1c2c(ccc1)OC(=O)N2

CHEM :

MOL FOR: C9 H7 N1 O3

MOL WT : 177.16

------------------------------ 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) = 1.44

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

Boiling Pt (deg C): 348.53 (Adapted Stein & Brown method)

Melting Pt (deg C): 116.38 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.79E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00238 (Modified Grain method)

Subcooled liquid VP: 0.000143 mm Hg (25 deg C, Mod-Grain method)

: 0.0191 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3354

log Kow used: 1.44 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5536.6 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Carbamate Esters, Phenyl

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

Bond Method : 6.67E-011 atm-m3/mole (6.76E-006 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: 1.244E-009 atm-m3/mole (1.261E-004 Pa-m3/mole)

VP: 1.79E-005 mm Hg (source: MPBPVP)

WS: 3.35E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.44 (KowWin est)

Log Kaw used: -8.564 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.004

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7496

Biowin2 (Non-Linear Model) : 0.7407

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7385 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7635 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2844

Biowin6 (MITI Non-Linear Model): 0.2776

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0783

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): 0.0191 Pa (0.000143 mm Hg)

Log Koa (Koawin est ): 10.004

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

Mackay model : 0.000157

Octanol/air (Koa) model: 0.00248

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00565

Mackay model : 0.0124

Octanol/air (Koa) model: 0.165

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 28.6647 E-12 cm3/molecule-sec

Half-Life = 0.373 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.478 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00904 (Junge-Pankow, Mackay avg)

0.165 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 66.26 L/kg (Kow method)

Log Koc: 1.821 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.552E+003 L/mol-sec

Kb Half-Life at pH 8: 4.527 minutes

Kb Half-Life at pH 7: 45.274 minutes

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.031 (BCF = 1.075 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3917 days (HL = 0.04058 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.405 (BCF = 2.54)

Log BAF Arnot-Gobas method (upper trophic) = 0.405 (BAF = 2.54)

log Kow used: 1.44 (estimated)

Volatilization from Water:

Henry LC: 6.67E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.168E+007 hours (4.868E+005 days)

Half-Life from Model Lake : 1.275E+008 hours (5.311E+006 days)

Removal In Wastewater Treatment:

Total removal: 1.96 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.86 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 0.000795 8.95 1000

Water 35 900 1000

Soil 64.9 1.8e+003 1000

Sediment 0.0836 8.1e+003 0

Persistence Time: 1.15e+003 hr

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