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CAS Number: 719-41-5
SMILES : c(ccc1C(=O)c2c(c3)O)cc1Oc2cc3
CHEM : 9H-XANTHEN-9-ONE, 1-HYDROXY-
MOL FOR: C13 H8 O3
MOL WT : 212.21
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 368.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 135.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.78E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000117 (Modified Grain method)
Subcooled liquid VP: 1.15E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00153 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.255
log Kow used: 4.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 40.363 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.53E-008 atm-m3/mole (2.56E-003 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: 7.532E-008 atm-m3/mole (7.632E-003 Pa-m3/mole)
VP: 8.78E-007 mm Hg (source: MPBPVP)
WS: 3.25 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.14 (KowWin est)
Log Kaw used: -5.985 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.125
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9011
Biowin2 (Non-Linear Model) : 0.9370
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7060 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6362 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5155
Biowin6 (MITI Non-Linear Model): 0.4713
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0349
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): 0.00153 Pa (1.15E-005 mm Hg)
Log Koa (Koawin est ): 10.125
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00196
Octanol/air (Koa) model: 0.00327
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.066
Mackay model : 0.135
Octanol/air (Koa) model: 0.208
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 81.2909 E-12 cm3/molecule-sec
Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.579 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.101 (Junge-Pankow, Mackay avg)
0.208 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2661 L/kg (MCI method)
Log Koc: 3.425 (MCI method)
Koc : 3780 L/kg (Kow method)
Log Koc: 3.578 (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 = 1.813 (BCF = 65.06 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8222 days (HL = 0.1506 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.792 (BCF = 61.94)
Log BAF Arnot-Gobas method (upper trophic) = 1.792 (BAF = 61.94)
log Kow used: 4.14 (estimated)
Volatilization from Water:
Henry LC: 2.53E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.371E+004 hours (1405 days)
Half-Life from Model Lake : 3.679E+005 hours (1.533E+004 days)
Removal In Wastewater Treatment:
Total removal: 36.84 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 36.46 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 0.0788 3.16 1000
Water 14.9 900 1000
Soil 82.8 1.8e+003 1000
Sediment 2.26 8.1e+003 0
Persistence Time: 1.31e+003 hr