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CAS Number: 17062-56-5
SMILES : Cc1cc(c2c(c1)C(c3c(C2(=O))c(ccc3)O)C4c5c(c(ccc5)O)C(=O)c6c(cc(cc46)CO
)O)O
CHEM :
MOL FOR: C30 H22 O7
MOL WT : 494.50
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 7.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 758.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 333.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.69E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 4.92E-020 (Modified Grain method)
Subcooled liquid VP: 1.16E-018 mm Hg (25 deg C, Mod-Grain method)
: 1.54E-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): 0.0003691
log Kow used: 7.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0013356 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.46E-019 atm-m3/mole (1.48E-014 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: 6.505E-019 atm-m3/mole (6.591E-014 Pa-m3/mole)
VP: 3.69E-022 mm Hg (source: MPBPVP)
WS: 0.000369 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.38 (KowWin est)
Log Kaw used: -17.224 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.604
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3118
Biowin2 (Non-Linear Model) : 0.8270
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2224 (months )
Biowin4 (Primary Survey Model) : 3.1725 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0571
Biowin6 (MITI Non-Linear Model): 0.0054
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9882
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): 1.55E-016 Pa (1.16E-018 mm Hg)
Log Koa (Koawin est ): 24.604
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.94E+010
Octanol/air (Koa) model: 9.86E+011
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 = 208.8774 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.614 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 : 7.518E+005 L/kg (MCI method)
Log Koc: 5.876 (MCI method)
Koc : 4.512E+005 L/kg (Kow method)
Log Koc: 5.654 (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 = 3.097 (BCF = 1250 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.3124 days (HL = 0.0004871 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.450 (BCF = 2.818)
Log BAF Arnot-Gobas method (upper trophic) = 0.450 (BAF = 2.819)
log Kow used: 7.38 (estimated)
Volatilization from Water:
Henry LC: 1.46E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.918E+015 hours (3.716E+014 days)
Half-Life from Model Lake : 9.728E+016 hours (4.053E+015 days)
Removal In Wastewater Treatment:
Total removal: 93.96 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.18 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 0.0146 1.23 1000
Water 3.19 1.44e+003 1000
Soil 39 2.88e+003 1000
Sediment 57.8 1.3e+004 0
Persistence Time: 3.74e+003 hr