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CAS Number: 22318-82-7
SMILES : C1Cc2cc(c(cc2c3c(cc(cc31)O)O)O)O
CHEM :
MOL FOR: C14 H12 O4
MOL WT : 244.25
------------------------------ 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) = 2.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 451.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 189.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.78E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.71E-008 (Modified Grain method)
Subcooled liquid VP: 1.49E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.99E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 29.43
log Kow used: 2.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 86.299 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.60E-020 atm-m3/mole (2.64E-015 Pa-m3/mole)
Group Method: 1.54E-020 atm-m3/mole (1.56E-015 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.036E-012 atm-m3/mole (3.076E-007 Pa-m3/mole)
VP: 2.78E-010 mm Hg (source: MPBPVP)
WS: 29.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.82 (KowWin est)
Log Kaw used: -17.973 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.793
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2038
Biowin2 (Non-Linear Model) : 0.9870
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7352 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5170 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1639
Biowin6 (MITI Non-Linear Model): 0.0878
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5337
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): 1.99E-006 Pa (1.49E-008 mm Hg)
Log Koa (Koawin est ): 20.793
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.51
Octanol/air (Koa) model: 1.52E+008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.982
Mackay model : 0.992
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 202.8576 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.633 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.987 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.731E+004 L/kg (MCI method)
Log Koc: 4.675 (MCI method)
Koc : 1420 L/kg (Kow method)
Log Koc: 3.152 (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 = 1.527 (BCF = 33.62 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.5952 days (HL = 0.000254 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.620 (BCF = 4.167)
Log BAF Arnot-Gobas method (upper trophic) = 0.620 (BAF = 4.167)
log Kow used: 2.82 (estimated)
Volatilization from Water:
Henry LC: 1.54E-020 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.942E+016 hours (2.476E+015 days)
Half-Life from Model Lake : 6.482E+017 hours (2.701E+016 days)
Removal In Wastewater Treatment:
Total removal: 4.42 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.31 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 7.02e-012 1.27 1000
Water 7.81 900 1000
Soil 71.6 1.8e+003 1000
Sediment 20.6 8.1e+003 0
Persistence Time: 2.29e+003 hr