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CAS Number: 135023-20-0
SMILES : CC1(C=Cc2c3c(c(cc2O1)O)C(=O)C4=C(O3)c5c6C(C4)C(Oc6c(cc5O)OC)(C)C)C
CHEM :
MOL FOR: C26 H24 O7
MOL WT : 448.48
------------------------------ 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) = 6.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 591.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 255.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.27E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 4.36E-013 (Modified Grain method)
Subcooled liquid VP: 1.07E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.42E-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): 0.01711
log Kow used: 6.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.018316 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 : 2.84E-017 atm-m3/mole (2.88E-012 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: 1.128E-013 atm-m3/mole (1.143E-008 Pa-m3/mole)
VP: 3.27E-015 mm Hg (source: MPBPVP)
WS: 0.0171 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.47 (KowWin est)
Log Kaw used: -14.935 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.405
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9869
Biowin2 (Non-Linear Model) : 0.9841
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5668 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1909 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5811
Biowin6 (MITI Non-Linear Model): 0.1640
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2879
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): 1.43E-010 Pa (1.07E-012 mm Hg)
Log Koa (Koawin est ): 21.405
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.1E+004
Octanol/air (Koa) model: 6.24E+008
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 = 304.4075 E-12 cm3/molecule-sec
Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.299 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 70.349991 E-17 cm3/molecule-sec
Half-Life = 0.016 Days (at 7E11 mol/cm3)
Half-Life = 23.458 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 : 1.024E+006 L/kg (MCI method)
Log Koc: 6.010 (MCI method)
Koc : 1.396E+005 L/kg (Kow method)
Log Koc: 5.145 (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 = 3.354 (BCF = 2259 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2227 days (HL = 0.05989 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.217 (BCF = 16.5)
Log BAF Arnot-Gobas method (upper trophic) = 1.218 (BAF = 16.5)
log Kow used: 6.47 (estimated)
Volatilization from Water:
Henry LC: 2.84E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.366E+013 hours (1.819E+012 days)
Half-Life from Model Lake : 4.763E+014 hours (1.984E+013 days)
Removal In Wastewater Treatment:
Total removal: 93.39 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.62 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 3.88e-005 0.267 1000
Water 0.874 4.32e+003 1000
Soil 55.9 8.64e+003 1000
Sediment 43.2 3.89e+004 0
Persistence Time: 1.38e+004 hr