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CAS Number: 548-04-9
SMILES : c72c3c4c8c6c(O)cc(c8c5c3c(c(O)cc5O)C(=O)c7c(O)cc(C)c2c1c(C)cc(O)c(c14
)C6(=O))O
CHEM :
MOL FOR: C30 H16 O8
MOL WT : 504.46
------------------------------ 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) = 8.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 868.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.75E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 6.33E-023 (Modified Grain method)
Subcooled liquid VP: 2.43E-021 mm Hg (25 deg C, Mod-Grain method)
: 3.24E-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): 6.262e-006
log Kow used: 8.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3185e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.97E-025 atm-m3/mole (5.03E-020 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: 5.035E-020 atm-m3/mole (5.102E-015 Pa-m3/mole)
VP: 4.75E-025 mm Hg (source: MPBPVP)
WS: 6.26E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.78 (KowWin est)
Log Kaw used: -22.692 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 31.472
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6679
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4287 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.4743 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0520
Biowin6 (MITI Non-Linear Model): 0.0018
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5886
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): 3.24E-019 Pa (2.43E-021 mm Hg)
Log Koa (Koawin est ): 31.472
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.26E+012
Octanol/air (Koa) model: 7.28E+018
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 = 201.1120 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.638 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 : 1.466E+007 L/kg (MCI method)
Log Koc: 7.166 (MCI method)
Koc : 1.492E+007 L/kg (Kow method)
Log Koc: 7.174 (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 = 2.666 (BCF = 463.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.5992 days (HL = 2.517e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.007 (BCF = 0.9835)
Log BAF Arnot-Gobas method (upper trophic) = -0.007 (BAF = 0.9837)
log Kow used: 8.78 (estimated)
Volatilization from Water:
Henry LC: 4.97E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.646E+021 hours (1.102E+020 days)
Half-Life from Model Lake : 2.886E+022 hours (1.203E+021 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.000542 1.28 1000
Water 1.13 4.32e+003 1000
Soil 58.4 8.64e+003 1000
Sediment 40.5 3.89e+004 0
Persistence Time: 1.28e+004 hr