SMILES : O=C(c(ccc(c1)CC)c1)C
CHEM : Ethanone, 1-(4-ethylphenyl)-
CAS NUM: 000937-30-4
MOL FOR: C10 H12 O1
MOL WT : 148.21
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
MP (exp database): -20.6 deg C
BP (exp database): 125 @ 20 mm Hg deg C
VP (exp database): 9.14E-01 mm Hg 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 v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.44E-005 atm-m3/mole
Group Method: 1.81E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.364E-005 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 144.6
Log Koc: 2.160
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.548 (BCF = 3.534)
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: 62.63 hours (2.609 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 3.07 45.7 1000
Water 25.2 360 1000
Soil 71.5 720 1000
Sediment 0.25 3.24e+003 0
Persistence Time: 455 hr