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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