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CAS Number: 62596-34-3
SMILES : CC(=CC1C2=C(c3c(O1)cc(cc3)O)Oc4c5C=CC(Oc5cc(c4C2(=O))O)(C)C)C
CHEM :
MOL FOR: C25 H22 O6
MOL WT : 418.45
------------------------------ 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) = 6.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 573.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 247.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.45E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.93E-012 (Modified Grain method)
Subcooled liquid VP: 3.73E-012 mm Hg (25 deg C, Mod-Grain method)
: 4.98E-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): 0.01554
log Kow used: 6.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.08774 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.36E-015 atm-m3/mole (1.38E-010 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: 5.137E-013 atm-m3/mole (5.206E-008 Pa-m3/mole)
VP: 1.45E-014 mm Hg (source: MPBPVP)
WS: 0.0155 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.74 (KowWin est)
Log Kaw used: -13.255 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.995
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9986
Biowin2 (Non-Linear Model) : 0.9693
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9783 (months )
Biowin4 (Primary Survey Model) : 3.3791 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4323
Biowin6 (MITI Non-Linear Model): 0.0540
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0757
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): 4.97E-010 Pa (3.73E-012 mm Hg)
Log Koa (Koawin est ): 19.995
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.03E+003
Octanol/air (Koa) model: 2.43E+007
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 = 395.1380 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.490 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 113.349998 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 14.559 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 : 3.569E+005 L/kg (MCI method)
Log Koc: 5.553 (MCI method)
Koc : 1.969E+005 L/kg (Kow method)
Log Koc: 5.294 (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 = 3.532 (BCF = 3403 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7549 days (HL = 0.1758 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.546 (BCF = 35.12)
Log BAF Arnot-Gobas method (upper trophic) = 1.549 (BAF = 35.41)
log Kow used: 6.74 (estimated)
Volatilization from Water:
Henry LC: 1.36E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.806E+011 hours (3.669E+010 days)
Half-Life from Model Lake : 9.607E+012 hours (4.003E+011 days)
Removal In Wastewater Treatment:
Total removal: 93.69 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.91 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 0.000913 0.177 1000
Water 3.1 1.44e+003 1000
Soil 47.9 2.88e+003 1000
Sediment 49 1.3e+004 0
Persistence Time: 4.29e+003 hr