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CAS Num: 000094-41-7
SMILES : O=C(c(cccc1)c1)C=Cc(cccc2)c2
CHEM : 2-Propen-1-one, 1,3-diphenyl-
MOL FOR: C15 H12 O1
MOL WT : 208.26
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.66
Log Kow (Exper. database match) = 3.08
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 331.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 81.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.72E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0103 (Modified Grain method)
MP (exp database): 59 deg C
BP (exp database): 346.5 deg C
Subcooled liquid VP: 0.00016 mm Hg (25 deg C, Mod-Grain method)
: 0.0213 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 92.93
log Kow used: 3.08 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 25.145 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.32E-007 atm-m3/mole (2.35E-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: 2.276E-007 atm-m3/mole (2.307E-002 Pa-m3/mole)
VP: 7.72E-005 mm Hg (source: MPBPVP)
WS: 92.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.08 (exp database)
Log Kaw used: -5.023 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.103
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9114
Biowin2 (Non-Linear Model) : 0.9607
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7605 (weeks )
Biowin4 (Primary Survey Model) : 3.5348 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3049
Biowin6 (MITI Non-Linear Model): 0.1987
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2208
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): 0.0213 Pa (0.00016 mm Hg)
Log Koa (Koawin est ): 8.103
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000141
Octanol/air (Koa) model: 3.11E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00505
Mackay model : 0.0111
Octanol/air (Koa) model: 0.00248
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.3506 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 26.0106 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 5.497 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 4.935 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]
Fraction sorbed to airborne particulates (phi):
0.00809 (Junge-Pankow, Mackay avg)
0.00248 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3701 L/kg (MCI method)
Log Koc: 3.568 (MCI method)
Koc : 667.3 L/kg (Kow method)
Log Koc: 2.824 (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 v3.00):
Log BCF from regression-based method = 1.114 (BCF = 13 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5050 days (HL = 0.3126 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.805 (BCF = 63.77)
Log BAF Arnot-Gobas method (upper trophic) = 1.805 (BAF = 63.77)
log Kow used: 3.08 (expkow database)
Volatilization from Water:
Henry LC: 2.32E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3643 hours (151.8 days)
Half-Life from Model Lake : 3.987E+004 hours (1661 days)
Removal In Wastewater Treatment:
Total removal: 6.44 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.30 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 0.59 7.74 1000
Water 22.6 360 1000
Soil 74.2 720 1000
Sediment 2.61 3.24e+003 0
Persistence Time: 508 hr