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CAS Number: 3916-64-1
SMILES : CC=CC=CC(=O)C
CHEM :
MOL FOR: C7 H10 O1
MOL WT : 110.16
------------------------------ 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) = 1.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 155.28 (Adapted Stein & Brown method)
Melting Pt (deg C): -43.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.06 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 542 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4785
log Kow used: 1.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1998.1 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 : 5.17E-005 atm-m3/mole (5.24E+000 Pa-m3/mole)
Group Method: 5.87E-006 atm-m3/mole (5.95E-001 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: 1.230E-004 atm-m3/mole (1.246E+001 Pa-m3/mole)
VP: 4.06 mm Hg (source: MPBPVP)
WS: 4.79E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.59 (KowWin est)
Log Kaw used: -2.675 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.265
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8104
Biowin2 (Non-Linear Model) : 0.9445
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2316 (weeks )
Biowin4 (Primary Survey Model) : 3.9357 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5277
Biowin6 (MITI Non-Linear Model): 0.5822
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3268
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 496 Pa (3.72 mm Hg)
Log Koa (Koawin est ): 4.265
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.05E-009
Octanol/air (Koa) model: 4.52E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.18E-007
Mackay model : 4.84E-007
Octanol/air (Koa) model: 3.61E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 128.0380 E-12 cm3/molecule-sec
Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.002 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.215500 E-17 cm3/molecule-sec
Half-Life = 0.081 Days (at 7E11 mol/cm3)
Half-Life = 1.935 Hrs
Fraction sorbed to airborne particulates (phi):
3.51E-007 (Junge-Pankow, Mackay avg)
3.61E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 27.3 L/kg (MCI method)
Log Koc: 1.436 (MCI method)
Koc : 100 L/kg (Kow method)
Log Koc: 2.000 (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 = 0.715 (BCF = 5.185 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5918 days (HL = 0.256 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.657 (BCF = 4.541)
Log BAF Arnot-Gobas method (upper trophic) = 0.657 (BAF = 4.541)
log Kow used: 1.59 (estimated)
Volatilization from Water:
Henry LC: 5.87E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 105.8 hours (4.407 days)
Half-Life from Model Lake : 1242 hours (51.74 days)
Removal In Wastewater Treatment:
Total removal: 2.33 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 percent
Total to Air: 0.33 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.129 0.985 1000
Water 34.3 360 1000
Soil 65.5 720 1000
Sediment 0.102 3.24e+003 0
Persistence Time: 392 hr