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CAS Number: 33046-41-2
SMILES : CC(=O)C=CCCc1ccccc1
CHEM :
MOL FOR: C12 H14 O1
MOL WT : 174.24
------------------------------ 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) = 3.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 269.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00832 (Modified Grain method)
VP (Pa, 25 deg C) : 1.11 (Modified Grain method)
Subcooled liquid VP: 0.00987 mm Hg (25 deg C, Mod-Grain method)
: 1.32 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 154.8
log Kow used: 3.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18.069 mg/L
ECOSAR Class Program (ECOSAR v1.11):
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: 4.77E-007 atm-m3/mole (4.83E-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: 1.232E-005 atm-m3/mole (1.249E+000 Pa-m3/mole)
VP: 0.00832 mm Hg (source: MPBPVP)
WS: 155 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.02 (KowWin est)
Log Kaw used: -3.746 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.766
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) : 0.3591
Biowin6 (MITI Non-Linear Model): 0.3342
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1372
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): 1.32 Pa (0.00987 mm Hg)
Log Koa (Koawin est ): 6.766
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.28E-006
Octanol/air (Koa) model: 1.43E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.23E-005
Mackay model : 0.000182
Octanol/air (Koa) model: 0.000115
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.0047 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 64.8447 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.213 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.979 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):
0.000132 (Junge-Pankow, Mackay avg)
0.000115 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 560.5 L/kg (MCI method)
Log Koc: 2.749 (MCI method)
Koc : 618.2 L/kg (Kow method)
Log Koc: 2.791 (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 = 1.659 (BCF = 45.65 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6264 days (HL = 0.2364 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.711 (BCF = 51.41)
Log BAF Arnot-Gobas method (upper trophic) = 1.711 (BAF = 51.41)
log Kow used: 3.02 (estimated)
Volatilization from Water:
Henry LC: 4.77E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1622 hours (67.56 days)
Half-Life from Model Lake : 1.78E+004 hours (741.7 days)
Removal In Wastewater Treatment:
Total removal: 5.89 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 5.74 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.153 3.55 1000
Water 18.9 900 1000
Soil 80.4 1.8e+003 1000
Sediment 0.584 8.1e+003 0
Persistence Time: 1.04e+003 hr