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CAS Number: 61328-41-4
SMILES : C1C(C(C(C(O1)c2c(c(c(c3c2OC(=CC3(=O))c4ccc(cc4)O)O)C5C(C(C(C(O5)CO)O)
O)O)O)O)O)O
CHEM :
MOL FOR: C26 H28 O14
MOL WT : 564.50
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -3.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 889.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.07E-028 (Modified Grain method)
VP (Pa, 25 deg C) : 1.42E-026 (Modified Grain method)
Subcooled liquid VP: 5.47E-025 mm Hg (25 deg C, Mod-Grain method)
: 7.29E-023 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.849e+005
log Kow used: -3.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 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 : 1.33E-034 atm-m3/mole (1.35E-029 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: 8.069E-035 atm-m3/mole (8.176E-030 Pa-m3/mole)
VP: 1.07E-028 mm Hg (source: MPBPVP)
WS: 9.85E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.48 (KowWin est)
Log Kaw used: -32.265 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 28.785
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3814
Biowin2 (Non-Linear Model) : 0.6177
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1427 (weeks )
Biowin4 (Primary Survey Model) : 4.0939 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8451
Biowin6 (MITI Non-Linear Model): 0.0730
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0723
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 7.29E-023 Pa (5.47E-025 mm Hg)
Log Koa (Koawin est ): 28.785
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.11E+016
Octanol/air (Koa) model: 1.5E+016
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 = 351.4945 E-12 cm3/molecule-sec
Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.910 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.619 Hrs
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 : 1.009E+004 L/kg (MCI method)
Log Koc: 4.004 (MCI method)
Koc : 0.056 L/kg (Kow method)
Log Koc: -1.252 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -6.1112 days (HL = 7.74e-007 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -3.48 (estimated)
Volatilization from Water:
Henry LC: 1.33E-034 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.046E+031 hours (4.358E+029 days)
Half-Life from Model Lake : 1.141E+032 hours (4.754E+030 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1.15e-008 0.571 1000
Water 15 360 1000
Soil 80.5 720 1000
Sediment 4.52 3.24e+003 0
Persistence Time: 817 hr