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CAS Number: 6147-11-1
SMILES : CC(=CCc1c(cc2c(c1O)C(=O)c3c(c(c(cc3O2)O)OC)CC=C(C)C)O)C
CHEM :
MOL FOR: C24 H26 O6
MOL WT : 410.47
------------------------------ 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) = 7.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 578.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 249.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.44E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 1.26E-012 (Modified Grain method)
Subcooled liquid VP: 2.6E-012 mm Hg (25 deg C, Mod-Grain method)
: 3.47E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0002026
log Kow used: 7.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0078912 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.05E-016 atm-m3/mole (2.08E-011 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: 2.517E-011 atm-m3/mole (2.550E-006 Pa-m3/mole)
VP: 9.44E-015 mm Hg (source: MPBPVP)
WS: 0.000203 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.71 (KowWin est)
Log Kaw used: -14.077 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.787
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2796
Biowin2 (Non-Linear Model) : 0.9940
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1728 (months )
Biowin4 (Primary Survey Model) : 3.3696 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1113
Biowin6 (MITI Non-Linear Model): 0.0143
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0630
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): 3.47E-010 Pa (2.6E-012 mm Hg)
Log Koa (Koawin est ): 21.787
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.65E+003
Octanol/air (Koa) model: 1.5E+009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 377.4616 E-12 cm3/molecule-sec
Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.402 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.555E+005 L/kg (MCI method)
Log Koc: 5.878 (MCI method)
Koc : 8.746E+005 L/kg (Kow method)
Log Koc: 5.942 (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 = 3.191 (BCF = 1552 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4737 days (HL = 0.0336 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.320 (BCF = 2.088)
Log BAF Arnot-Gobas method (upper trophic) = 0.320 (BAF = 2.09)
log Kow used: 7.71 (estimated)
Volatilization from Water:
Henry LC: 2.05E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.786E+012 hours (2.411E+011 days)
Half-Life from Model Lake : 6.312E+013 hours (2.63E+012 days)
Removal In Wastewater Treatment:
Total removal: 94.00 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.22 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 0.000306 0.218 1000
Water 3.29 1.44e+003 1000
Soil 54.3 2.88e+003 1000
Sediment 42.4 1.3e+004 0
Persistence Time: 4.54e+003 hr