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CAS Number: 38232-08-5
SMILES : c1ccc(cc1)C=Cc2cc(cc(c2C(=O)O)O)OC3C(C(C(C(O3)CO)O)O)O
CHEM :
MOL FOR: C21 H22 O9
MOL WT : 418.40
------------------------------ 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) = 1.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 665.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 289.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.7E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 7.61E-018 (Modified Grain method)
Subcooled liquid VP: 4.98E-017 mm Hg (25 deg C, Mod-Grain method)
: 6.65E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 443
log Kow used: 1.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 43391 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.96E-023 atm-m3/mole (7.06E-018 Pa-m3/mole)
Group Method: 1.86E-034 atm-m3/mole (1.88E-029 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.084E-023 atm-m3/mole (7.177E-018 Pa-m3/mole)
VP: 5.7E-020 mm Hg (source: MPBPVP)
WS: 443 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.53 (KowWin est)
Log Kaw used: -20.546 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.076
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3886
Biowin2 (Non-Linear Model) : 0.9959
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0139 (weeks )
Biowin4 (Primary Survey Model) : 3.8816 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9314
Biowin6 (MITI Non-Linear Model): 0.3302
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2606
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): 6.64E-015 Pa (4.98E-017 mm Hg)
Log Koa (Koawin est ): 22.076
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.52E+008
Octanol/air (Koa) model: 2.92E+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 = 248.8788 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 256.4789 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.516 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.500 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.091 Hrs (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 : 142.1 L/kg (MCI method)
Log Koc: 2.153 (MCI method)
Koc : 2.048 L/kg (Kow method)
Log Koc: 0.311 (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) = -2.2610 days (HL = 0.005483 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.180 (BCF = 1.513)
Log BAF Arnot-Gobas method (upper trophic) = 0.180 (BAF = 1.513)
log Kow used: 1.53 (estimated)
Volatilization from Water:
Henry LC: 6.96E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.721E+019 hours (7.17E+017 days)
Half-Life from Model Lake : 1.877E+020 hours (7.821E+018 days)
Removal In Wastewater Treatment:
Total removal: 1.98 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 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 4.76e-005 0.7 1000
Water 18.5 360 1000
Soil 81.4 720 1000
Sediment 0.137 3.24e+003 0
Persistence Time: 755 hr