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CAS Num: 060405-50-7
SMILES : O=C(C=CC(c(cccc1)c1)C)C
CHEM : 3-Hexen-2-one, 5-phenyl-
MOL FOR: C12 H14 O1
MOL WT : 174.24
------------------------------ 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) = 2.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 259.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0167 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.23 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 178.9
log Kow used: 2.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 30.282 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 : 4.39E-006 atm-m3/mole (4.45E-001 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: 2.140E-005 atm-m3/mole (2.168E+000 Pa-m3/mole)
VP: 0.0167 mm Hg (source: MPBPVP)
WS: 179 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.95 (KowWin est)
Log Kaw used: -3.746 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.696
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8542
Biowin2 (Non-Linear Model) : 0.9211
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7388 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5105 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3560
Biowin6 (MITI Non-Linear Model): 0.3291
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2023
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): 2.23 Pa (0.0167 mm Hg)
Log Koa (Koawin est ): 6.696
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.35E-006
Octanol/air (Koa) model: 1.22E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.87E-005
Mackay model : 0.000108
Octanol/air (Koa) model: 9.75E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.5952 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 64.4352 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.229 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.992 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.535625 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec [Trans-]
Half-Life = 17.911 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 8.955 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
7.82E-005 (Junge-Pankow, Mackay avg)
9.75E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 503.5 L/kg (MCI method)
Log Koc: 2.702 (MCI method)
Koc : 565.5 L/kg (Kow method)
Log Koc: 2.752 (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 = 1.611 (BCF = 40.82 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5545 days (HL = 0.279 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.708 (BCF = 51.04)
Log BAF Arnot-Gobas method (upper trophic) = 1.708 (BAF = 51.04)
log Kow used: 2.95 (estimated)
Volatilization from Water:
Henry LC: 4.39E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 177.4 hours (7.391 days)
Half-Life from Model Lake : 2046 hours (85.24 days)
Removal In Wastewater Treatment:
Total removal: 5.52 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.16 percent
Total to Air: 0.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.166 3.57 1000
Water 19 900 1000
Soil 80.3 1.8e+003 1000
Sediment 0.53 8.1e+003 0
Persistence Time: 1.01e+003 hr