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CAS Number: 604-59-1
SMILES : c1cc2ccc3C(=O)C=C(c4ccccc4)Oc3c2cc1
CHEM : 4H-Naphtho[1,2-b]pyran-4-one, 2-phenyl-
MOL FOR: C19 H12 O2
MOL WT : 272.31
------------------------------ 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) = 4.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 430.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 163.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.48E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 7.31E-006 (Modified Grain method)
Subcooled liquid VP: 1.47E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000196 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.772
log Kow used: 4.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.071637 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.53E-009 atm-m3/mole (3.57E-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: 1.108E-008 atm-m3/mole (1.123E-003 Pa-m3/mole)
VP: 5.48E-008 mm Hg (source: MPBPVP)
WS: 1.77 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.68 (KowWin est)
Log Kaw used: -6.841 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.521
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8847
Biowin2 (Non-Linear Model) : 0.9391
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5388 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5147 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3116
Biowin6 (MITI Non-Linear Model): 0.1383
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2829
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): 0.000196 Pa (1.47E-006 mm Hg)
Log Koa (Koawin est ): 11.521
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0153
Octanol/air (Koa) model: 0.0815
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.356
Mackay model : 0.55
Octanol/air (Koa) model: 0.867
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 73.6028 E-12 cm3/molecule-sec
Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.744 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.619 Hrs
Fraction sorbed to airborne particulates (phi):
0.453 (Junge-Pankow, Mackay avg)
0.867 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.496E+004 L/kg (MCI method)
Log Koc: 4.175 (MCI method)
Koc : 5825 L/kg (Kow method)
Log Koc: 3.765 (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 = 2.172 (BCF = 148.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4448 days (HL = 2.785 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.969 (BCF = 930.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.977 (BAF = 947.7)
log Kow used: 4.68 (estimated)
Volatilization from Water:
Henry LC: 3.53E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.737E+005 hours (1.14E+004 days)
Half-Life from Model Lake : 2.986E+006 hours (1.244E+005 days)
Removal In Wastewater Treatment:
Total removal: 65.05 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 64.46 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 0.0235 1.5 1000
Water 11.9 900 1000
Soil 77.8 1.8e+003 1000
Sediment 10.3 8.1e+003 0
Persistence Time: 1.58e+003 hr