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CAS Number: 517-44-2
SMILES : c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)C(=O)O)C2C4c5cccc(c5C(=O)c6c4cc(cc6O)C
(=O)O)O
CHEM :
MOL FOR: C30 H18 O10
MOL WT : 538.47
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 7.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 856.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.11E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 1.47E-022 (Modified Grain method)
Subcooled liquid VP: 5.66E-021 mm Hg (25 deg C, Mod-Grain method)
: 7.55E-019 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.576e-005
log Kow used: 7.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4656e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.33E-024 atm-m3/mole (1.34E-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: 1.719E-020 atm-m3/mole (1.741E-015 Pa-m3/mole)
VP: 1.11E-024 mm Hg (source: MPBPVP)
WS: 4.58E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.51 (KowWin est)
Log Kaw used: -22.265 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 29.775
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4312
Biowin2 (Non-Linear Model) : 0.9835
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2158 (months )
Biowin4 (Primary Survey Model) : 3.0636 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4192
Biowin6 (MITI Non-Linear Model): 0.0583
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2107
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): 7.55E-019 Pa (5.66E-021 mm Hg)
Log Koa (Koawin est ): 29.775
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.98E+012
Octanol/air (Koa) model: 1.46E+017
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 = 189.8545 E-12 cm3/molecule-sec
Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.676 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1.73E+006 L/kg (MCI method)
Log Koc: 6.238 (MCI method)
Koc : 2.335E+005 L/kg (Kow method)
Log Koc: 5.368 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.0771 days (HL = 0.0008373 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.375 (BCF = 2.373)
Log BAF Arnot-Gobas method (upper trophic) = 0.376 (BAF = 2.374)
log Kow used: 7.51 (estimated)
Volatilization from Water:
Henry LC: 1.33E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.022E+021 hours (4.256E+019 days)
Half-Life from Model Lake : 1.114E+022 hours (4.643E+020 days)
Removal In Wastewater Treatment:
Total removal: 93.98 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.20 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 0.00145 1.35 1000
Water 1.96 1.44e+003 1000
Soil 45.9 2.88e+003 1000
Sediment 52.1 1.3e+004 0
Persistence Time: 5.39e+003 hr