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CAS Number: 50354-06-8
SMILES : CC=Cc1cc2c(c(c1)OC)OC(C2C)c3cc4c(c(c3)OC)OCO4
CHEM :
MOL FOR: C21 H22 O5
MOL WT : 354.41
------------------------------ 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) = 6.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 450.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 186.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.46E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.26E-006 (Modified Grain method)
Subcooled liquid VP: 4.67E-007 mm Hg (25 deg C, Mod-Grain method)
: 6.23E-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): 0.03605
log Kow used: 6.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00095005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.43E-011 atm-m3/mole (5.51E-006 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: 1.224E-007 atm-m3/mole (1.240E-002 Pa-m3/mole)
VP: 9.46E-009 mm Hg (source: MPBPVP)
WS: 0.036 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.10 (KowWin est)
Log Kaw used: -8.654 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.754
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2930
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0505 (months )
Biowin4 (Primary Survey Model) : 3.6535 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6810
Biowin6 (MITI Non-Linear Model): 0.5706
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7108
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): 6.23E-005 Pa (4.67E-007 mm Hg)
Log Koa (Koawin est ): 14.754
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0482
Octanol/air (Koa) model: 139
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.635
Mackay model : 0.794
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 271.3932 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 278.9932 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 28.376 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 27.603 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.715 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.903E+005 L/kg (MCI method)
Log Koc: 5.839 (MCI method)
Koc : 2.577E+004 L/kg (Kow method)
Log Koc: 4.411 (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 = 3.691 (BCF = 4910 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8133 days (HL = 6.506 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.298 (BCF = 1986)
Log BAF Arnot-Gobas method (upper trophic) = 3.807 (BAF = 6412)
log Kow used: 6.10 (estimated)
Volatilization from Water:
Henry LC: 5.43E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.03E+007 hours (8.458E+005 days)
Half-Life from Model Lake : 2.214E+008 hours (9.227E+006 days)
Removal In Wastewater Treatment:
Total removal: 92.54 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.77 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 0.000428 0.766 1000
Water 1.95 1.44e+003 1000
Soil 46.6 2.88e+003 1000
Sediment 51.4 1.3e+004 0
Persistence Time: 5.47e+003 hr