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CAS Number: 68570-34-3
SMILES : c1cc2cc(cc(c2c3c1ccc(c3O)O)O)O
CHEM :
MOL FOR: C14 H10 O4
MOL WT : 242.23
------------------------------ 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) = 2.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 467.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 197.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.79E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.04E-008 (Modified Grain method)
Subcooled liquid VP: 5.11E-009 mm Hg (25 deg C, Mod-Grain method)
: 6.81E-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): 65.54
log Kow used: 2.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 83.628 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.02E-021 atm-m3/mole (6.10E-016 Pa-m3/mole)
Group Method: 5.87E-021 atm-m3/mole (5.95E-016 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: 3.788E-013 atm-m3/mole (3.839E-008 Pa-m3/mole)
VP: 7.79E-011 mm Hg (source: MPBPVP)
WS: 65.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.42 (KowWin est)
Log Kaw used: -18.609 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.029
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0955
Biowin2 (Non-Linear Model) : 0.9610
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8894 (weeks )
Biowin4 (Primary Survey Model) : 3.6570 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2977
Biowin6 (MITI Non-Linear Model): 0.1427
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5864
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): 6.81E-007 Pa (5.11E-009 mm Hg)
Log Koa (Koawin est ): 21.029
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.4
Octanol/air (Koa) model: 2.62E+008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.994
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.5600 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.640 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.827E+004 L/kg (MCI method)
Log Koc: 4.684 (MCI method)
Koc : 853.2 L/kg (Kow method)
Log Koc: 2.931 (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 = 1.927 (BCF = 84.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.4394 days (HL = 0.0003636 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.544 (BCF = 3.502)
Log BAF Arnot-Gobas method (upper trophic) = 0.544 (BAF = 3.502)
log Kow used: 2.42 (estimated)
Volatilization from Water:
Henry LC: 5.87E-021 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.552E+017 hours (6.468E+015 days)
Half-Life from Model Lake : 1.693E+018 hours (7.056E+016 days)
Removal In Wastewater Treatment:
Total removal: 2.89 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.79 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 1.98e-011 1.28 1000
Water 12.3 360 1000
Soil 71.3 720 1000
Sediment 16.4 3.24e+003 0
Persistence Time: 923 hr