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CAS Number: 148719-51-1
SMILES : CC(=CCc1c(c2c3C(CC4=C2Oc5cc(cc(c5C4(=O))O)O)C(Oc3c1O)(C)C)O)C
CHEM :
MOL FOR: C25 H24 O7
MOL WT : 436.47
------------------------------ 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) = 6.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 625.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 271.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.06E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 2.74E-014 (Modified Grain method)
Subcooled liquid VP: 1.04E-013 mm Hg (25 deg C, Mod-Grain method)
: 1.39E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.04065
log Kow used: 6.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.01647 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 : 6.65E-022 atm-m3/mole (6.74E-017 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: 2.910E-015 atm-m3/mole (2.949E-010 Pa-m3/mole)
VP: 2.06E-016 mm Hg (source: MPBPVP)
WS: 0.0406 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.12 (KowWin est)
Log Kaw used: -19.566 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.686
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1991
Biowin2 (Non-Linear Model) : 0.9805
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9596 (months )
Biowin4 (Primary Survey Model) : 3.2183 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2249
Biowin6 (MITI Non-Linear Model): 0.0287
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1170
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): 1.39E-011 Pa (1.04E-013 mm Hg)
Log Koa (Koawin est ): 25.686
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.16E+005
Octanol/air (Koa) model: 1.19E+013
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 = 334.6119 E-12 cm3/molecule-sec
Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.015 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 111.250000 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 14.834 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 : 3.546E+005 L/kg (MCI method)
Log Koc: 5.550 (MCI method)
Koc : 1.928E+005 L/kg (Kow method)
Log Koc: 5.285 (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 = 3.122 (BCF = 1325 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.9582 days (HL = 0.001101 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.005 (BCF = 10.12)
Log BAF Arnot-Gobas method (upper trophic) = 1.005 (BAF = 10.12)
log Kow used: 6.12 (estimated)
Volatilization from Water:
Henry LC: 6.65E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.839E+018 hours (7.664E+016 days)
Half-Life from Model Lake : 2.007E+019 hours (8.361E+017 days)
Removal In Wastewater Treatment:
Total removal: 92.60 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.83 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 2.86e-008 0.187 1000
Water 2.58 1.44e+003 1000
Soil 51.5 2.88e+003 1000
Sediment 45.9 1.3e+004 0
Persistence Time: 5.1e+003 hr