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CAS Num: 000937-30-4
SMILES : O=C(c(ccc(c1)CC)c1)C
CHEM : Ethanone, 1-(4-ethylphenyl)-
MOL FOR: C10 H12 O1
MOL WT : 148.21
------------------------------ 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) = 2.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 228.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 19.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0835 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 11.1 (Mean VP of Antoine & Grain methods)
MP (exp database): -20.6 deg C
BP (exp database): 125 @ 20 mm Hg deg C
VP (exp database): 9.14E-01 mm Hg (1.22E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 373.1
log Kow used: 2.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 656.96 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.44E-005 atm-m3/mole (1.46E+000 Pa-m3/mole)
Group Method: 1.81E-005 atm-m3/mole (1.84E+000 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: 4.364E-005 atm-m3/mole (4.422E+000 Pa-m3/mole)
VP: 0.0835 mm Hg (source: MPBPVP)
WS: 373 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.71 (KowWin est)
Log Kaw used: -3.230 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.940
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7385
Biowin2 (Non-Linear Model) : 0.7366
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7743 (weeks )
Biowin4 (Primary Survey Model) : 3.5432 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3670
Biowin6 (MITI Non-Linear Model): 0.3718
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2185
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): 122 Pa (0.914 mm Hg)
Log Koa (Koawin est ): 5.940
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.46E-008
Octanol/air (Koa) model: 2.14E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.89E-007
Mackay model : 1.97E-006
Octanol/air (Koa) model: 1.71E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.6200 E-12 cm3/molecule-sec
Half-Life = 1.903 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.838 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.43E-006 (Junge-Pankow, Mackay avg)
1.71E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 158.7 L/kg (MCI method)
Log Koc: 2.200 (MCI method)
Koc : 416.6 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 = 0.871 (BCF = 7.435 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2941 days (HL = 0.508 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.635 (BCF = 43.14)
Log BAF Arnot-Gobas method (upper trophic) = 1.635 (BAF = 43.14)
log Kow used: 2.71 (estimated)
Volatilization from Water:
Henry LC: 1.81E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 40.62 hours (1.693 days)
Half-Life from Model Lake : 545.2 hours (22.72 days)
Removal In Wastewater Treatment:
Total removal: 4.81 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.72 percent
Total to Air: 0.97 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.13 45.7 1000
Water 25.8 360 1000
Soil 70.9 720 1000
Sediment 0.208 3.24e+003 0
Persistence Time: 449 hr