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CAS Number: 90-47-1
SMILES : c1ccc2Oc3ccccc3C(=O)c2c1
CHEM : 9H-Xanthen-9-one
MOL FOR: C13 H8 O2
MOL WT : 196.21
------------------------------ 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) = 3.84
Log Kow (Exper. database match) = 3.39
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 333.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 101.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.57E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000476 (Modified Grain method)
MP (exp database): 174 deg C
BP (exp database): 351 deg C
Subcooled liquid VP: 0.000125 mm Hg (25 deg C, Mod-Grain method)
: 0.0167 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.521
log Kow used: 3.39 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3129 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.93E-007 atm-m3/mole (1.95E-002 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: 2.039E-007 atm-m3/mole (2.066E-002 Pa-m3/mole)
VP: 3.57E-006 mm Hg (source: MPBPVP)
WS: 4.52 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.39 (exp database)
Log Kaw used: -5.103 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.493
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7929
Biowin2 (Non-Linear Model) : 0.8827
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6850 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6196 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5071
Biowin6 (MITI Non-Linear Model): 0.4947
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1412
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): 0.0167 Pa (0.000125 mm Hg)
Log Koa (Koawin est ): 8.493
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00018
Octanol/air (Koa) model: 7.64E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00646
Mackay model : 0.0142
Octanol/air (Koa) model: 0.00607
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.9708 E-12 cm3/molecule-sec
Half-Life = 1.192 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.308 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0103 (Junge-Pankow, Mackay avg)
0.00607 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2031 L/kg (MCI method)
Log Koc: 3.308 (MCI method)
Koc : 990.4 L/kg (Kow method)
Log Koc: 2.996 (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 = 1.319 (BCF = 20.83 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2725 days (HL = 0.534 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.079 (BCF = 120)
Log BAF Arnot-Gobas method (upper trophic) = 2.079 (BAF = 120)
log Kow used: 3.39 (expkow database)
Volatilization from Water:
Henry LC: 1.93E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4251 hours (177.1 days)
Half-Life from Model Lake : 4.649E+004 hours (1937 days)
Removal In Wastewater Treatment:
Total removal: 10.77 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.60 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.524 28.6 1000
Water 15.1 900 1000
Soil 82.6 1.8e+003 1000
Sediment 1.74 8.1e+003 0
Persistence Time: 1.3e+003 hr