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CAS Number: 120926-46-7
SMILES : C1C(C(C(O1)OC2C(C(C(OC2Oc3ccc(cc3)C=CC(=O)c4c(cc(cc4)O)O)CO)O)O)O)(CO
)O
CHEM :
MOL FOR: C26 H30 O13
MOL WT : 550.52
------------------------------ 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) = -0.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 805.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.12E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 1.5E-023 (Modified Grain method)
Subcooled liquid VP: 5.76E-022 mm Hg (25 deg C, Mod-Grain method)
: 7.68E-020 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3574
log Kow used: -0.52 (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
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.38E-031 atm-m3/mole (6.47E-026 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: 2.270E-029 atm-m3/mole (2.300E-024 Pa-m3/mole)
VP: 1.12E-025 mm Hg (source: MPBPVP)
WS: 3.57E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.52 (KowWin est)
Log Kaw used: -28.584 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 28.064
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4235
Biowin2 (Non-Linear Model) : 0.0005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5765 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6523 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6691
Biowin6 (MITI Non-Linear Model): 0.0171
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2654
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): 7.68E-020 Pa (5.76E-022 mm Hg)
Log Koa (Koawin est ): 28.064
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.91E+013
Octanol/air (Koa) model: 2.84E+015
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 = 342.1459 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 344.8059 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 22.508 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 22.335 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
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 : 1050 L/kg (MCI method)
Log Koc: 3.021 (MCI method)
Koc : 1.343 L/kg (Kow method)
Log Koc: 0.128 (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) = -3.5165 days (HL = 0.0003044 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.8989)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.8989)
log Kow used: -0.52 (estimated)
Volatilization from Water:
Henry LC: 6.38E-031 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.153E+027 hours (8.972E+025 days)
Half-Life from Model Lake : 2.349E+028 hours (9.787E+026 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 2.34e-008 0.729 1000
Water 11.8 900 1000
Soil 87.6 1.8e+003 1000
Sediment 0.686 8.1e+003 0
Persistence Time: 1.83e+003 hr