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CAS Number: 67172-84-3
SMILES : O=C5c6c(O)cc(O)cc6OC(c4cc1c(OC3(C2C1C(C2CC3)(C)C)C)cc4O)C5
CHEM :
MOL FOR: C25 H26 O6
MOL WT : 422.48
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 6.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 577.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 248.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.1E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.47E-012 (Modified Grain method)
Subcooled liquid VP: 2.96E-012 mm Hg (25 deg C, Mod-Grain method)
: 3.95E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.05772
log Kow used: 6.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.10159 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.58E-018 atm-m3/mole (1.60E-013 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: 1.059E-013 atm-m3/mole (1.073E-008 Pa-m3/mole)
VP: 1.1E-014 mm Hg (source: MPBPVP)
WS: 0.0577 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.05 (KowWin est)
Log Kaw used: -16.190 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.240
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8513
Biowin2 (Non-Linear Model) : 0.7129
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7969 (months )
Biowin4 (Primary Survey Model) : 3.1139 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3900
Biowin6 (MITI Non-Linear Model): 0.0821
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5759
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): 3.95E-010 Pa (2.96E-012 mm Hg)
Log Koa (Koawin est ): 22.240
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.6E+003
Octanol/air (Koa) model: 4.27E+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 = 255.0321 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.503 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 : 2.708E+005 L/kg (MCI method)
Log Koc: 5.433 (MCI method)
Koc : 1.201E+005 L/kg (Kow method)
Log Koc: 5.080 (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 = 3.072 (BCF = 1181 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0216 days (HL = 0.009516 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.019 (BCF = 10.46)
Log BAF Arnot-Gobas method (upper trophic) = 1.019 (BAF = 10.46)
log Kow used: 6.05 (estimated)
Volatilization from Water:
Henry LC: 1.58E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.617E+014 hours (3.174E+013 days)
Half-Life from Model Lake : 8.309E+015 hours (3.462E+014 days)
Removal In Wastewater Treatment:
Total removal: 92.36 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.59 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 2.21e-006 1.01 1000
Water 2.92 1.44e+003 1000
Soil 53.8 2.88e+003 1000
Sediment 43.3 1.3e+004 0
Persistence Time: 4.89e+003 hr