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CAS Number: 118-48-9

SMILES : O=C(OC(=O)c(c1ccc2)c2)N1

CHEM : 2H-3,1-Benzoxazine-2,4(1H)-dione

MOL FOR: C8 H5 N1 O3

MOL WT : 163.13

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 2.60

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

Boiling Pt (deg C): 296.61 (Adapted Stein & Brown method)

Melting Pt (deg C): 76.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000755 (Modified Grain method)

VP (Pa, 25 deg C) : 0.101 (Modified Grain method)

Subcooled liquid VP: 0.00234 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 401.9

log Kow used: 2.60 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1071.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Carbamate Esters

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

Bond Method : 3.99E-009 atm-m3/mole (4.04E-004 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: 4.032E-007 atm-m3/mole (4.086E-002 Pa-m3/mole)

VP: 0.000755 mm Hg (source: MPBPVP)

WS: 402 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.60 (KowWin est)

Log Kaw used: -6.787 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.387

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6699

Biowin2 (Non-Linear Model) : 0.6665

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8387 (weeks )

Biowin4 (Primary Survey Model) : 3.6124 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2597

Biowin6 (MITI Non-Linear Model): 0.1540

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4544

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): 0.312 Pa (0.00234 mm Hg)

Log Koa (Koawin est ): 9.387

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

Mackay model : 9.62E-006

Octanol/air (Koa) model: 0.000598

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000347

Mackay model : 0.000769

Octanol/air (Koa) model: 0.0457

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 38.8866 E-12 cm3/molecule-sec

Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.301 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000558 (Junge-Pankow, Mackay avg)

0.0457 (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 : 107.1 L/kg (Kow method)

Log Koc: 2.030 (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 = 1.380 (BCF = 23.97 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0223 days (HL = 0.95 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.582 (BCF = 38.17)

Log BAF Arnot-Gobas method (upper trophic) = 1.582 (BAF = 38.17)

log Kow used: 2.60 (estimated)

Volatilization from Water:

Henry LC: 3.99E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.874E+005 hours (7809 days)

Half-Life from Model Lake : 2.045E+006 hours (8.519E+004 days)

Removal In Wastewater Treatment:

Total removal: 3.41 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.31 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 0.0765 6.6 1000

Water 31.4 360 1000

Soil 68.4 720 1000

Sediment 0.0708 3.24e+003 0

Persistence Time: 600 hr

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