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CAS Number: 30407-93-3
SMILES : C1C(C(Oc2cc(cc(c21)O)O)C3=CC(=C(C4=C(C(=O)C=C(C=C34)C(=O)O)O)O)O)O
CHEM :
MOL FOR: C21 H16 O10
MOL WT : 428.36
------------------------------ 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) = 0.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 760.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 334.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.31E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 9.74E-022 (Modified Grain method)
Subcooled liquid VP: 2.35E-020 mm Hg (25 deg C, Mod-Grain method)
: 3.14E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.638e+004
log Kow used: 0.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 125.86 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones-acid
Vinyl/Allyl Ethers-acid
Vinyl/Allyl Alcohols-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.88E-024 atm-m3/mole (5.96E-019 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: 2.515E-028 atm-m3/mole (2.549E-023 Pa-m3/mole)
VP: 7.31E-024 mm Hg (source: MPBPVP)
WS: 1.64E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.68 (KowWin est)
Log Kaw used: -21.619 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.299
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6763
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2144 (weeks )
Biowin4 (Primary Survey Model) : 4.1988 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7091
Biowin6 (MITI Non-Linear Model): 0.1660
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0472
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): 3.13E-018 Pa (2.35E-020 mm Hg)
Log Koa (Koawin est ): 22.299
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.57E+011
Octanol/air (Koa) model: 4.89E+009
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 = 447.3376 E-12 cm3/molecule-sec
Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.215 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.250000 E-17 cm3/molecule-sec
Half-Life = 0.183 Days (at 7E11 mol/cm3)
Half-Life = 4.401 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 : 86.58 L/kg (MCI method)
Log Koc: 1.937 (MCI method)
Koc : 1.969 L/kg (Kow method)
Log Koc: 0.294 (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) = -2.0741 days (HL = 0.008432 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.008 (BCF = 1.018)
Log BAF Arnot-Gobas method (upper trophic) = 0.008 (BAF = 1.018)
log Kow used: 0.68 (estimated)
Volatilization from Water:
Henry LC: 5.88E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.061E+020 hours (8.587E+018 days)
Half-Life from Model Lake : 2.248E+021 hours (9.367E+019 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.00956 0.508 1000
Water 21.3 360 1000
Soil 78.6 720 1000
Sediment 0.114 3.24e+003 0
Persistence Time: 662 hr