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CAS Number: 34426-79-4
SMILES : CC1C(C(=O)c2c(C1c3cc4c(cc3)OCO4)c5c(cc2)OCO5)C
CHEM :
MOL FOR: C20 H18 O5
MOL WT : 338.36
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 4.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 462.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 194.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.02E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.35E-007 (Modified Grain method)
Subcooled liquid VP: 2.45E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.27E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.7377
log Kow used: 4.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0053819 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.22E-012 atm-m3/mole (1.23E-007 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: 2.426E-009 atm-m3/mole (2.458E-004 Pa-m3/mole)
VP: 4.02E-009 mm Hg (source: MPBPVP)
WS: 0.738 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.68 (KowWin est)
Log Kaw used: -10.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.982
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1756
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1216 (months )
Biowin4 (Primary Survey Model) : 3.5773 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7007
Biowin6 (MITI Non-Linear Model): 0.4995
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2775
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): 3.27E-005 Pa (2.45E-007 mm Hg)
Log Koa (Koawin est ): 14.982
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0918
Octanol/air (Koa) model: 236
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.768
Mackay model : 0.88
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 102.9150 E-12 cm3/molecule-sec
Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.247 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.824 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.788E+004 L/kg (MCI method)
Log Koc: 4.445 (MCI method)
Koc : 6625 L/kg (Kow method)
Log Koc: 3.821 (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 = 2.168 (BCF = 147.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4697 days (HL = 2.949 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.987 (BCF = 970.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.996 (BAF = 990)
log Kow used: 4.68 (estimated)
Volatilization from Water:
Henry LC: 1.22E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.828E+008 hours (3.678E+007 days)
Half-Life from Model Lake : 9.63E+009 hours (4.013E+008 days)
Removal In Wastewater Treatment:
Total removal: 65.05 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 64.46 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 2.84e-005 2.49 1000
Water 6.76 1.44e+003 1000
Soil 79 2.88e+003 1000
Sediment 14.3 1.3e+004 0
Persistence Time: 3.33e+003 hr