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CAS Number: 95-25-0
SMILES : O=C(Oc(c1cc(c2)CL)c2)N1
CHEM : 2(3H)-Benzoxazolone, 5-chloro-
MOL FOR: C7 H4 CL1 N1 O2
MOL WT : 169.57
------------------------------ 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) = 1.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 319.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 93.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.24E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00165 (Modified Grain method)
MP (exp database): 191.5 deg C
Subcooled liquid VP: 0.000691 mm Hg (25 deg C, Mod-Grain method)
: 0.0922 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2709
log Kow used: 1.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 360.84 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Carbamate Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.72E-008 atm-m3/mole (2.75E-003 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: 1.021E-009 atm-m3/mole (1.035E-004 Pa-m3/mole)
VP: 1.24E-005 mm Hg (source: MPBPVP)
WS: 2.71E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.59 (KowWin est)
Log Kaw used: -5.954 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.544
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5639
Biowin2 (Non-Linear Model) : 0.4000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5711 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6314 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1950
Biowin6 (MITI Non-Linear Model): 0.1407
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1475
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): 0.0921 Pa (0.000691 mm Hg)
Log Koa (Koawin est ): 7.544
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.26E-005
Octanol/air (Koa) model: 8.59E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00117
Mackay model : 0.0026
Octanol/air (Koa) model: 0.000687
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.0414 E-12 cm3/molecule-sec
Half-Life = 0.485 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.823 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00189 (Junge-Pankow, Mackay avg)
0.000687 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.76 L/kg (MCI method)
Log Koc: 1.169 (MCI method)
Koc : 51.12 L/kg (Kow method)
Log Koc: 1.709 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.659E+003 L/mol-sec
Kb Half-Life at pH 8: 4.344 minutes
Kb Half-Life at pH 7: 43.435 minutes
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.716 (BCF = 5.203 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0130 days (HL = 0.09706 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.598 (BCF = 3.959)
Log BAF Arnot-Gobas method (upper trophic) = 0.598 (BAF = 3.959)
log Kow used: 1.59 (estimated)
Volatilization from Water:
Henry LC: 2.72E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.803E+004 hours (1168 days)
Half-Life from Model Lake : 3.059E+005 hours (1.275E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 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 0.22 11.6 1000
Water 34.3 900 1000
Soil 65.4 1.8e+003 1000
Sediment 0.0896 8.1e+003 0
Persistence Time: 988 hr