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CAS Number: 5578-73-4
SMILES : Cn1(CL)cc2c(ccc3c2OCO3)c4c1c5cc6c(cc5cc4)OCO6
CHEM :
MOL FOR: C20 H14 CL1 N1 O4
MOL WT : 367.79
------------------------------ 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) = 0.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 525.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 224.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.47E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 5.96E-009 (Modified Grain method)
Subcooled liquid VP: 6.14E-009 mm Hg (25 deg C, Mod-Grain method)
: 8.19E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 140.8
log Kow used: 0.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.2419 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.89E-019 atm-m3/mole (1.91E-014 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: 1.536E-013 atm-m3/mole (1.557E-008 Pa-m3/mole)
VP: 4.47E-011 mm Hg (source: MPBPVP)
WS: 141 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.50 (KowWin est)
Log Kaw used: -17.112 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.612
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4428
Biowin2 (Non-Linear Model) : 0.0328
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3546 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9233 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4963
Biowin6 (MITI Non-Linear Model): 0.1873
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5605
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): 8.19E-007 Pa (6.14E-009 mm Hg)
Log Koa (Koawin est ): 17.612
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.66
Octanol/air (Koa) model: 1E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 214.5116 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.598 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.583E+005 L/kg (MCI method)
Log Koc: 5.818 (MCI method)
Koc : 20.58 L/kg (Kow method)
Log Koc: 1.314 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3697 days (HL = 0.04269 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.043 (BCF = 1.103)
Log BAF Arnot-Gobas method (upper trophic) = 0.043 (BAF = 1.103)
log Kow used: 0.50 (estimated)
Volatilization from Water:
Henry LC: 1.89E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.941E+015 hours (2.475E+014 days)
Half-Life from Model Lake : 6.481E+016 hours (2.7E+015 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 4.05e-011 1.2 1000
Water 0.965 4.32e+003 1000
Soil 57.6 8.64e+003 1000
Sediment 41.4 3.89e+004 0
Persistence Time: 1.37e+004 hr