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CAS Number: 33889-69-9
SMILES : c12OC(c3cc4C(CO)C(c5cc(OC)c(O)cc5)Oc4c(O)c3)C(O)C(=O)c1c(O)cc(O)c2
CHEM :
MOL FOR: C25 H22 O10
MOL WT : 482.45
------------------------------ 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) = 1.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 731.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 320.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.17E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 9.57E-020 (Modified Grain method)
Subcooled liquid VP: 1.54E-018 mm Hg (25 deg C, Mod-Grain method)
: 2.05E-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): 79.49
log Kow used: 1.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 123.09 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Ketone alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.17E-027 atm-m3/mole (3.21E-022 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: 5.726E-024 atm-m3/mole (5.802E-019 Pa-m3/mole)
VP: 7.17E-022 mm Hg (source: MPBPVP)
WS: 79.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.93 (KowWin est)
Log Kaw used: -24.887 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.817
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.7558
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4068 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7100 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6500
Biowin6 (MITI Non-Linear Model): 0.3339
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8693
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): 2.05E-016 Pa (1.54E-018 mm Hg)
Log Koa (Koawin est ): 26.817
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.46E+010
Octanol/air (Koa) model: 1.61E+014
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 = 269.3010 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.597 Min
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 : 6457 L/kg (MCI method)
Log Koc: 3.810 (MCI method)
Koc : 139.5 L/kg (Kow method)
Log Koc: 2.145 (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 = 0.099 (BCF = 1.255 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.9361 days (HL = 0.0001158 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.317 (BCF = 2.077)
Log BAF Arnot-Gobas method (upper trophic) = 0.317 (BAF = 2.077)
log Kow used: 1.93 (estimated)
Volatilization from Water:
Henry LC: 3.17E-027 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.057E+023 hours (1.69E+022 days)
Half-Life from Model Lake : 4.426E+024 hours (1.844E+023 days)
Removal In Wastewater Treatment:
Total removal: 2.19 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.09 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 3.38e-008 0.953 1000
Water 10.6 900 1000
Soil 85.4 1.8e+003 1000
Sediment 3.98 8.1e+003 0
Persistence Time: 1.92e+003 hr