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CAS Num: 000104-27-8
SMILES : CCC(=O)C=Cc1ccc(OC)cc1
CHEM :
MOL FOR: C12 H14 O2
MOL WT : 190.24
------------------------------ 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) = 2.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 285.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00216 (Modified Grain method)
VP (Pa, 25 deg C) : 0.288 (Modified Grain method)
Subcooled liquid VP: 0.00414 mm Hg (25 deg C, Mod-Grain method)
: 0.551 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 289.6
log Kow used: 2.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 31.968 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 : 9.19E-008 atm-m3/mole (9.31E-003 Pa-m3/mole)
Group Method: 2.74E-007 atm-m3/mole (2.78E-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: 1.867E-006 atm-m3/mole (1.892E-001 Pa-m3/mole)
VP: 0.00216 mm Hg (source: MPBPVP)
WS: 290 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.61 (KowWin est)
Log Kaw used: -5.425 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.035
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7957
Biowin2 (Non-Linear Model) : 0.8911
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6982 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6282 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5546
Biowin6 (MITI Non-Linear Model): 0.5487
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0397
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): 0.552 Pa (0.00414 mm Hg)
Log Koa (Koawin est ): 8.035
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.43E-006
Octanol/air (Koa) model: 2.66E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000196
Mackay model : 0.000435
Octanol/air (Koa) model: 0.00212
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 73.0377 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 79.8777 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.757 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.607 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):
0.000315 (Junge-Pankow, Mackay avg)
0.00212 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 206.3 L/kg (MCI method)
Log Koc: 2.314 (MCI method)
Koc : 417.1 L/kg (Kow method)
Log Koc: 2.620 (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 = 1.389 (BCF = 24.48 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1225 days (HL = 0.7542 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.581 (BCF = 38.11)
Log BAF Arnot-Gobas method (upper trophic) = 1.581 (BAF = 38.11)
log Kow used: 2.61 (estimated)
Volatilization from Water:
Henry LC: 2.74E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2949 hours (122.9 days)
Half-Life from Model Lake : 3.228E+004 hours (1345 days)
Removal In Wastewater Treatment:
Total removal: 3.47 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.34 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.14 3.1 1000
Water 21.1 900 1000
Soil 78.5 1.8e+003 1000
Sediment 0.254 8.1e+003 0
Persistence Time: 998 hr