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CAS Number: 568-73-0
SMILES : O=C2c3c(c1occ(c1C2(=O))C)ccc4c(cccc34)C
CHEM :
MOL FOR: C18 H12 O3
MOL WT : 276.29
------------------------------ 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) = 5.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 451.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 190.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.37E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.12E-006 (Modified Grain method)
Subcooled liquid VP: 4.48E-007 mm Hg (25 deg C, Mod-Grain method)
: 5.97E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.04758
log Kow used: 5.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.17156 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.20E-010 atm-m3/mole (3.24E-005 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: 6.395E-008 atm-m3/mole (6.480E-003 Pa-m3/mole)
VP: 8.37E-009 mm Hg (source: MPBPVP)
WS: 0.0476 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.20 (KowWin est)
Log Kaw used: -7.883 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.083
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7253
Biowin2 (Non-Linear Model) : 0.5596
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4389 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3121 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0224
Biowin6 (MITI Non-Linear Model): 0.0161
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4800
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): 5.97E-005 Pa (4.48E-007 mm Hg)
Log Koa (Koawin est ): 13.083
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0502
Octanol/air (Koa) model: 2.97
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.645
Mackay model : 0.801
Octanol/air (Koa) model: 0.996
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 95.8105 E-12 cm3/molecule-sec
Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.340 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.723 (Junge-Pankow, Mackay avg)
0.996 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 448.3 L/kg (MCI method)
Log Koc: 2.652 (MCI method)
Koc : 2202 L/kg (Kow method)
Log Koc: 3.343 (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 = 3.096 (BCF = 1248 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8938 days (HL = 0.1277 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.728 (BCF = 53.47)
Log BAF Arnot-Gobas method (upper trophic) = 1.728 (BAF = 53.48)
log Kow used: 5.20 (estimated)
Volatilization from Water:
Henry LC: 3.2E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.041E+006 hours (1.267E+005 days)
Half-Life from Model Lake : 3.318E+007 hours (1.382E+006 days)
Removal In Wastewater Treatment:
Total removal: 83.11 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 82.40 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 0.00794 2.68 1000
Water 13.1 900 1000
Soil 86.5 1.8e+003 1000
Sediment 0.324 8.1e+003 0
Persistence Time: 1.7e+003 hr