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CAS Number: 56252-32-5
SMILES : c1ccc(cc1)c2c3c4c(cccc4C=C(C3(=O))O)cc2
CHEM :
MOL FOR: C19 H12 O2
MOL WT : 272.31
------------------------------ 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) = 4.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 481.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 197.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.08E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.44E-009 (Modified Grain method)
Subcooled liquid VP: 7.06E-010 mm Hg (25 deg C, Mod-Grain method)
: 9.42E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3136
log Kow used: 4.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.028384 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.76E-009 atm-m3/mole (9.89E-004 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: 1.234E-011 atm-m3/mole (1.250E-006 Pa-m3/mole)
VP: 1.08E-011 mm Hg (source: MPBPVP)
WS: 0.314 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.27 (KowWin est)
Log Kaw used: -6.399 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.669
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9116
Biowin2 (Non-Linear Model) : 0.8328
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7569 (weeks )
Biowin4 (Primary Survey Model) : 3.5670 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2693
Biowin6 (MITI Non-Linear Model): 0.0938
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2327
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): 9.41E-008 Pa (7.06E-010 mm Hg)
Log Koa (Koawin est ): 10.669
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 31.9
Octanol/air (Koa) model: 0.0115
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 0.478
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 47.9658 E-12 cm3/molecule-sec
Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.676 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.478 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3150 L/kg (MCI method)
Log Koc: 3.498 (MCI method)
Koc : 1178 L/kg (Kow method)
Log Koc: 3.071 (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 = 1.896 (BCF = 78.69 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0575 days (HL = 1.142 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.585 (BCF = 384.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.585 (BAF = 385)
log Kow used: 4.26 (estimated)
Volatilization from Water:
Henry LC: 9.76E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.899E+004 hours (4125 days)
Half-Life from Model Lake : 1.08E+006 hours (4.5E+004 days)
Removal In Wastewater Treatment:
Total removal: 43.65 percent
Total biodegradation: 0.43 percent
Total sludge adsorption: 43.22 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 0.291 3.8 1000
Water 22.3 360 1000
Soil 75.2 720 1000
Sediment 2.22 3.24e+003 0
Persistence Time: 515 hr