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CAS Number: 39011-96-6
SMILES : CC(=CCc1c(ccc2c1C(=O)c3c(c4c(cc3O2)OC(C=C4)(C)C)O)OC)C
CHEM :
MOL FOR: C24 H24 O5
MOL WT : 392.46
------------------------------ 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) = 8.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 522.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 222.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.69E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 8.92E-010 (Modified Grain method)
Subcooled liquid VP: 8.79E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.17E-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): 9.304e-005
log Kow used: 8.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.001877 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.48E-010 atm-m3/mole (1.50E-005 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: 3.713E-008 atm-m3/mole (3.762E-003 Pa-m3/mole)
VP: 6.69E-012 mm Hg (source: MPBPVP)
WS: 9.3E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.24 (KowWin est)
Log Kaw used: -8.218 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.458
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9498
Biowin2 (Non-Linear Model) : 0.9704
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9045 (months )
Biowin4 (Primary Survey Model) : 3.3084 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3694
Biowin6 (MITI Non-Linear Model): 0.0632
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3018
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): 1.17E-007 Pa (8.79E-010 mm Hg)
Log Koa (Koawin est ): 16.458
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 25.6
Octanol/air (Koa) model: 7.05E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 346.4276 E-12 cm3/molecule-sec
Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.230 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec
Half-Life = 0.025 Days (at 7E11 mol/cm3)
Half-Life = 36.591 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.463E+005 L/kg (MCI method)
Log Koc: 5.165 (MCI method)
Koc : 9.061E+005 L/kg (Kow method)
Log Koc: 5.957 (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 = 2.933 (BCF = 857 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0295 days (HL = 0.9343 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.055 (BCF = 11.35)
Log BAF Arnot-Gobas method (upper trophic) = 1.436 (BAF = 27.29)
log Kow used: 8.24 (estimated)
Volatilization from Water:
Henry LC: 1.48E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.837E+006 hours (3.265E+005 days)
Half-Life from Model Lake : 8.549E+007 hours (3.562E+006 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.00838 0.335 1000
Water 11.4 1.44e+003 1000
Soil 75.2 2.88e+003 1000
Sediment 13.4 1.3e+004 0
Persistence Time: 1.87e+003 hr