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CAS Number: 122-57-6
SMILES : O=C(C=Cc(cccc1)c1)C
CHEM : 3-Buten-2-one, 4-phenyl-
MOL FOR: C10 H10 O1
MOL WT : 146.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.04
Log Kow (Exper. database match) = 2.07
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 234.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 11.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.01 (Modified Grain method)
VP (Pa, 25 deg C) : 1.34 (Modified Grain method)
MP (exp database): 42 deg C
BP (exp database): 262 deg C
VP (exp database): 1.24E-02 mm Hg (1.65E+000 Pa) at 25 deg C
Subcooled liquid VP: 0.0183 mm Hg (25 deg C, exp database VP )
: 2.43 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1345
log Kow used: 2.07 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 179.78 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 : 1.17E-006 atm-m3/mole (1.19E-001 Pa-m3/mole)
Group Method: 2.39E-007 atm-m3/mole (2.42E-002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.430E-006 atm-m3/mole (1.449E-001 Pa-m3/mole)
VP: 0.01 mm Hg (source: MPBPVP)
WS: 1.35E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.07 (exp database)
Log Kaw used: -4.320 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.390
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8129
Biowin2 (Non-Linear Model) : 0.9071
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8756 (weeks )
Biowin4 (Primary Survey Model) : 3.6195 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4488
Biowin6 (MITI Non-Linear Model): 0.4541
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0414
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): 2.44 Pa (0.0183 mm Hg)
Log Koa (Koawin est ): 6.390
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.23E-006
Octanol/air (Koa) model: 6.03E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.44E-005
Mackay model : 9.84E-005
Octanol/air (Koa) model: 4.82E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.6952 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 59.5352 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.436 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.156 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.835000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 5.670000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 9.702 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 4.851 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
7.14E-005 (Junge-Pankow, Mackay avg)
4.82E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 168.8 L/kg (MCI method)
Log Koc: 2.227 (MCI method)
Koc : 184.4 L/kg (Kow method)
Log Koc: 2.266 (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 = 1.033 (BCF = 10.78 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7121 days (HL = 0.1941 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.030 (BCF = 10.71)
Log BAF Arnot-Gobas method (upper trophic) = 1.030 (BAF = 10.71)
log Kow used: 2.07 (expkow database)
Volatilization from Water:
Henry LC: 2.39E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2963 hours (123.5 days)
Half-Life from Model Lake : 3.243E+004 hours (1351 days)
Removal In Wastewater Treatment:
Total removal: 2.33 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.22 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 0.311 3.24 1000
Water 26.3 360 1000
Soil 73.2 720 1000
Sediment 0.221 3.24e+003 0
Persistence Time: 461 hr