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CAS Number: 520-17-2
SMILES : c1cc(ccc1C2C(C(c3c(cc(cc3O2)O)O)O)O)O
CHEM :
MOL FOR: C15 H14 O6
MOL WT : 290.27
------------------------------ 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) = 0.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 500.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 212.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.86E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 7.82E-011 (Modified Grain method)
Subcooled liquid VP: 5.83E-011 mm Hg (25 deg C, Mod-Grain method)
: 7.77E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.899e+004
log Kow used: 0.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 78654 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 : 2.50E-023 atm-m3/mole (2.54E-018 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: 1.179E-017 atm-m3/mole (1.194E-012 Pa-m3/mole)
VP: 5.86E-013 mm Hg (source: MPBPVP)
WS: 1.9E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.52 (KowWin est)
Log Kaw used: -20.991 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.511
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4062
Biowin2 (Non-Linear Model) : 0.9978
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9887 (weeks )
Biowin4 (Primary Survey Model) : 3.8840 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6010
Biowin6 (MITI Non-Linear Model): 0.5146
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0548
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 7.77E-009 Pa (5.83E-011 mm Hg)
Log Koa (Koawin est ): 21.511
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 386
Octanol/air (Koa) model: 7.96E+008
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 = 233.8801 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.549 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 : 155.6 L/kg (MCI method)
Log Koc: 2.192 (MCI method)
Koc : 8.837 L/kg (Kow method)
Log Koc: 0.946 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.4042 days (HL = 0.0003943 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.019 (BCF = 0.9561)
Log BAF Arnot-Gobas method (upper trophic) = -0.019 (BAF = 0.9561)
log Kow used: 0.52 (estimated)
Volatilization from Water:
Henry LC: 2.5E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.99E+019 hours (1.663E+018 days)
Half-Life from Model Lake : 4.353E+020 hours (1.814E+019 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 9.61e-012 1.1 1000
Water 18.3 360 1000
Soil 81.6 720 1000
Sediment 0.145 3.24e+003 0
Persistence Time: 758 hr