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CAS Number: 83159-18-6
SMILES : COc1c(cc2c(c1)C3C(CO2)(c4cc5c(cc4O3)OCO5)O)OC
CHEM :
MOL FOR: C18 H16 O7
MOL WT : 344.32
------------------------------ 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) = 1.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 459.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 193.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.26E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 7.01E-009 (Modified Grain method)
Subcooled liquid VP: 3.12E-009 mm Hg (25 deg C, Mod-Grain method)
: 4.15E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 516.7
log Kow used: 1.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3736 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzyl Alcohols
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.86E-017 atm-m3/mole (4.92E-012 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: 4.612E-014 atm-m3/mole (4.673E-009 Pa-m3/mole)
VP: 5.26E-011 mm Hg (source: MPBPVP)
WS: 517 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.90 (KowWin est)
Log Kaw used: -14.702 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.602
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1912
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8774 (months )
Biowin4 (Primary Survey Model) : 3.6602 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9902
Biowin6 (MITI Non-Linear Model): 0.8980
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8221
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): 4.16E-007 Pa (3.12E-009 mm Hg)
Log Koa (Koawin est ): 16.602
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.21
Octanol/air (Koa) model: 9.82E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 254.4174 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.504 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.778E+004 L/kg (MCI method)
Log Koc: 4.250 (MCI method)
Koc : 47.47 L/kg (Kow method)
Log Koc: 1.676 (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 = 0.921 (BCF = 8.336 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2060 days (HL = 0.006223 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.308 (BCF = 2.031)
Log BAF Arnot-Gobas method (upper trophic) = 0.308 (BAF = 2.031)
log Kow used: 1.90 (estimated)
Volatilization from Water:
Henry LC: 4.86E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.235E+013 hours (9.314E+011 days)
Half-Life from Model Lake : 2.439E+014 hours (1.016E+013 days)
Removal In Wastewater Treatment:
Total removal: 2.16 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.07 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 7.68e-008 1.01 1000
Water 7.34 1.44e+003 1000
Soil 82.7 2.88e+003 1000
Sediment 9.97 1.3e+004 0
Persistence Time: 3.17e+003 hr