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CAS Number: 150853-99-9
SMILES : CC(=C)C=Cc1cc(c(cc1C2=C(C(=O)c3c(O2)ccc(c3O)O)OC)O)O
CHEM :
MOL FOR: C21 H18 O7
MOL WT : 382.37
------------------------------ 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) = 3.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 579.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 249.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.12E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 1.22E-012 (Modified Grain method)
Subcooled liquid VP: 2.53E-012 mm Hg (25 deg C, Mod-Grain method)
: 3.37E-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): 7.388
log Kow used: 3.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 26.112 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 : 3.56E-021 atm-m3/mole (3.60E-016 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: 6.211E-016 atm-m3/mole (6.293E-011 Pa-m3/mole)
VP: 9.12E-015 mm Hg (source: MPBPVP)
WS: 7.39 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.87 (KowWin est)
Log Kaw used: -18.837 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.707
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8201
Biowin2 (Non-Linear Model) : 0.3964
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4904 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5000 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2044
Biowin6 (MITI Non-Linear Model): 0.0203
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1471
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): 3.37E-010 Pa (2.53E-012 mm Hg)
Log Koa (Koawin est ): 22.707
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.89E+003
Octanol/air (Koa) model: 1.25E+010
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 = 393.5756 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.567 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 115.680000 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 14.266 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 : 2.725E+004 L/kg (MCI method)
Log Koc: 4.435 (MCI method)
Koc : 7835 L/kg (Kow method)
Log Koc: 3.894 (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 = 1.636 (BCF = 43.28 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8982 days (HL = 0.01264 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.826 (BCF = 6.695)
Log BAF Arnot-Gobas method (upper trophic) = 0.826 (BAF = 6.695)
log Kow used: 3.87 (estimated)
Volatilization from Water:
Henry LC: 3.56E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.216E+017 hours (1.34E+016 days)
Half-Life from Model Lake : 3.508E+018 hours (1.462E+017 days)
Removal In Wastewater Treatment:
Total removal: 24.50 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 24.23 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 1.35e-008 0.174 1000
Water 8.93 900 1000
Soil 77.2 1.8e+003 1000
Sediment 13.9 8.1e+003 0
Persistence Time: 2.13e+003 hr