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CAS Num: 035151-11-2
SMILES : O=C(CC=C(c(cccc1)c1)C)C
CHEM : 4-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) = 2.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 264.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0125 (Modified Grain method)
VP (Pa, 25 deg C) : 1.67 (Modified Grain method)
Subcooled liquid VP: 0.0125 mm Hg (25 deg C, Mod-Grain method)
: 1.67 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 244.5
log Kow used: 2.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 262.43 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 : 4.57E-006 atm-m3/mole (4.63E-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: 1.172E-005 atm-m3/mole (1.188E+000 Pa-m3/mole)
VP: 0.0125 mm Hg (source: MPBPVP)
WS: 245 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.79 (KowWin est)
Log Kaw used: -3.729 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.519
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7995
Biowin2 (Non-Linear Model) : 0.8677
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8136 (weeks )
Biowin4 (Primary Survey Model) : 3.5790 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4090
Biowin6 (MITI Non-Linear Model): 0.3604
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0215
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): 1.67 Pa (0.0125 mm Hg)
Log Koa (Koawin est ): 6.519
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.8E-006
Octanol/air (Koa) model: 8.11E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.5E-005
Mackay model : 0.000144
Octanol/air (Koa) model: 6.49E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.6717 E-12 cm3/molecule-sec
Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.431 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.599 Min
Fraction sorbed to airborne particulates (phi):
0.000104 (Junge-Pankow, Mackay avg)
6.49E-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 : 461.2 L/kg (Kow method)
Log Koc: 2.664 (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 = 1.506 (BCF = 32.07 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3931 days (HL = 0.4045 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.666 (BCF = 46.33)
Log BAF Arnot-Gobas method (upper trophic) = 1.666 (BAF = 46.33)
log Kow used: 2.79 (estimated)
Volatilization from Water:
Henry LC: 4.57E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 170.5 hours (7.102 days)
Half-Life from Model Lake : 1970 hours (82.09 days)
Removal In Wastewater Treatment:
Total removal: 4.50 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.13 percent
Total to Air: 0.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0301 0.28 1000
Water 25.2 360 1000
Soil 74.3 720 1000
Sediment 0.498 3.24e+003 0
Persistence Time: 454 hr