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CAS Number: 1214-47-7
SMILES : O=C(c(c(O)ccc1)c1)C=Cc(cccc2)c2
CHEM : 2-Propen-1-one, 1-(2-hydroxyphenyl)-3-phenyl-
MOL FOR: C15 H12 O2
MOL WT : 224.26
------------------------------ 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) = 3.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 366.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 124.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.11E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000415 (Modified Grain method)
MP (exp database): 90 deg C
Subcooled liquid VP: 1.32E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00175 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 52.14
log Kow used: 3.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 769.67 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.03E-008 atm-m3/mole (3.07E-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: 1.760E-008 atm-m3/mole (1.783E-003 Pa-m3/mole)
VP: 3.11E-006 mm Hg (source: MPBPVP)
WS: 52.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.95 (KowWin est)
Log Kaw used: -5.907 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.857
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8915
Biowin2 (Non-Linear Model) : 0.8888
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7595 (weeks )
Biowin4 (Primary Survey Model) : 3.5465 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3133
Biowin6 (MITI Non-Linear Model): 0.1842
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2628
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): 0.00176 Pa (1.32E-005 mm Hg)
Log Koa (Koawin est ): 9.857
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0017
Octanol/air (Koa) model: 0.00177
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.058
Mackay model : 0.12
Octanol/air (Koa) model: 0.124
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.0940 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 54.7540 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.464 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.344 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.089 (Junge-Pankow, Mackay avg)
0.124 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4850 L/kg (MCI method)
Log Koc: 3.686 (MCI method)
Koc : 2968 L/kg (Kow method)
Log Koc: 3.472 (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 = 1.691 (BCF = 49.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4132 days (HL = 0.3862 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.145 (BCF = 139.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.145 (BAF = 139.8)
log Kow used: 3.95 (estimated)
Volatilization from Water:
Henry LC: 3.03E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.894E+004 hours (1206 days)
Half-Life from Model Lake : 3.158E+005 hours (1.316E+004 days)
Removal In Wastewater Treatment:
Total removal: 27.83 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 27.53 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 0.222 4.15 1000
Water 20.1 360 1000
Soil 76.6 720 1000
Sediment 3.01 3.24e+003 0
Persistence Time: 579 hr