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CAS Number: 3681-93-4
SMILES : c42OC(c3ccc(O)cc3)=CC(=O)c4c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O
CHEM :
MOL FOR: C21 H20 O10
MOL WT : 432.39
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 0.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 702.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 307.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.69E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 2.25E-019 (Modified Grain method)
Subcooled liquid VP: 2.46E-018 mm Hg (25 deg C, Mod-Grain method)
: 3.28E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3919
log Kow used: 0.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.04E-028 atm-m3/mole (2.07E-023 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: 2.453E-025 atm-m3/mole (2.486E-020 Pa-m3/mole)
VP: 1.69E-021 mm Hg (source: MPBPVP)
WS: 3.92E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.32 (KowWin est)
Log Kaw used: -26.079 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.399
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3154
Biowin2 (Non-Linear Model) : 0.9192
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9634 (weeks )
Biowin4 (Primary Survey Model) : 3.9059 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7142
Biowin6 (MITI Non-Linear Model): 0.1648
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8044
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): 3.28E-016 Pa (2.46E-018 mm Hg)
Log Koa (Koawin est ): 26.399
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.15E+009
Octanol/air (Koa) model: 6.15E+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 = 298.6931 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.783 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 : 466.9 L/kg (MCI method)
Log Koc: 2.669 (MCI method)
Koc : 8.723 L/kg (Kow method)
Log Koc: 0.941 (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) = -3.8010 days (HL = 0.0001581 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.030 (BCF = 0.9327)
Log BAF Arnot-Gobas method (upper trophic) = -0.030 (BAF = 0.9327)
log Kow used: 0.32 (estimated)
Volatilization from Water:
Henry LC: 2.04E-028 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.968E+024 hours (2.487E+023 days)
Half-Life from Model Lake : 6.51E+025 hours (2.713E+024 days)
Removal In Wastewater Treatment:
Total removal: 1.86 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 3.08e-009 0.647 1000
Water 16.8 360 1000
Soil 82.9 720 1000
Sediment 0.311 3.24e+003 0
Persistence Time: 776 hr