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CAS Number: 34316-15-9
SMILES : O1c3c(OC1)cc2ccc4c5c(cn(H)(c4c2c3)C)c(OC)c(OC)cc5
CHEM :
MOL FOR: C21 H19 N1 O4
MOL WT : 349.39
------------------------------ 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) = 2.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 508.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 216.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.48E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.97E-008 (Modified Grain method)
Subcooled liquid VP: 1.64E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.18E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.03
log Kow used: 2.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00062173 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.69E-019 atm-m3/mole (5.77E-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: 1.128E-011 atm-m3/mole (1.143E-006 Pa-m3/mole)
VP: 1.48E-010 mm Hg (source: MPBPVP)
WS: 6.03 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.23 (KowWin est)
Log Kaw used: -16.633 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.863
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4516
Biowin2 (Non-Linear Model) : 0.0421
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3952 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9499 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5321
Biowin6 (MITI Non-Linear Model): 0.2434
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5214
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): 2.19E-006 Pa (1.64E-008 mm Hg)
Log Koa (Koawin est ): 18.863
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.37
Octanol/air (Koa) model: 1.79E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.98
Mackay model : 0.991
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 213.9830 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.600 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.986 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.342E+005 L/kg (MCI method)
Log Koc: 5.866 (MCI method)
Koc : 186.4 L/kg (Kow method)
Log Koc: 2.270 (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) = -1.0436 days (HL = 0.09046 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.054 (BCF = 11.32)
Log BAF Arnot-Gobas method (upper trophic) = 1.054 (BAF = 11.32)
log Kow used: 2.23 (estimated)
Volatilization from Water:
Henry LC: 5.69E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.923E+015 hours (8.014E+013 days)
Half-Life from Model Lake : 2.098E+016 hours (8.742E+014 days)
Removal In Wastewater Treatment:
Total removal: 2.52 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.42 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 4.4e-011 1.2 1000
Water 0.927 4.32e+003 1000
Soil 57.1 8.64e+003 1000
Sediment 42 3.89e+004 0
Persistence Time: 1.38e+004 hr