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CAS Number: 143381-59-3
SMILES : COc1cc(cc2c1OCO2)C3CC(=O)c4c(c(c(cc4O3)O)OC)O
CHEM :
MOL FOR: C18 H16 O8
MOL WT : 360.32
------------------------------ 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) = 3.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 519.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 221.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.23E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.65E-010 (Modified Grain method)
Subcooled liquid VP: 1.56E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.09E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 13.05
log Kow used: 3.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 94.269 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzodioxoles
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.15E-018 atm-m3/mole (1.16E-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: 4.469E-014 atm-m3/mole (4.528E-009 Pa-m3/mole)
VP: 1.23E-012 mm Hg (source: MPBPVP)
WS: 13.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.06 (KowWin est)
Log Kaw used: -16.328 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.388
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4740
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2026 (months )
Biowin4 (Primary Survey Model) : 3.7706 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9177
Biowin6 (MITI Non-Linear Model): 0.8432
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8433
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): 2.08E-008 Pa (1.56E-010 mm Hg)
Log Koa (Koawin est ): 19.388
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 144
Octanol/air (Koa) model: 6E+006
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 = 251.1412 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.511 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 : 2.821E+004 L/kg (MCI method)
Log Koc: 4.450 (MCI method)
Koc : 1815 L/kg (Kow method)
Log Koc: 3.259 (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 = 1.101 (BCF = 12.63 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8343 days (HL = 0.01464 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.806 (BCF = 6.399)
Log BAF Arnot-Gobas method (upper trophic) = 0.806 (BAF = 6.399)
log Kow used: 3.06 (estimated)
Volatilization from Water:
Henry LC: 1.15E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.664E+014 hours (4.027E+013 days)
Half-Life from Model Lake : 1.054E+016 hours (4.393E+014 days)
Removal In Wastewater Treatment:
Total removal: 6.23 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.11 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 3.91e-008 1.02 1000
Water 6.74 1.44e+003 1000
Soil 78.8 2.88e+003 1000
Sediment 14.4 1.3e+004 0
Persistence Time: 3.33e+003 hr