SMILES : O=C(CC(C)C)Cc(cccc1)c1
CHEM : 2-Pentanone, 4-methyl-1-phenyl-
CAS NUM: 005349-62-2
MOL FOR: C12 H16 O1
MOL WT : 176.26
------------------------------ 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) = 2.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 253.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0222 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 202.2
log Kow used: 2.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 122.37 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.36E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.546E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.87 (KowWin est)
Log Kaw used: -3.417 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.287
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8532
Biowin2 (Non-Linear Model) : 0.9190
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7343 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5076 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2905
Biowin6 (MITI Non-Linear Model): 0.2922
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2356
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): 2.92 Pa (0.0219 mm Hg)
Log Koa (Koawin est ): 6.287
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.03E-006
Octanol/air (Koa) model: 4.75E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.71E-005
Mackay model : 8.22E-005
Octanol/air (Koa) model: 3.8E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.3077 E-12 cm3/molecule-sec
Half-Life = 0.748 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.971 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 5.96E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 459.9
Log Koc: 2.663
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 = 1.512 (BCF = 32.5)
log Kow used: 2.87 (estimated)
Volatilization from Water:
Henry LC: 9.36E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 128.4 hours (5.352 days)
Half-Life from Model Lake : 1032 hours (43 days)
Removal In Wastewater Treatment:
Total removal: 5.22 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.60 percent
Total to Air: 0.51 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.74 17.9 1000
Water 19.7 900 1000
Soil 79.2 1.8e+003 1000
Sediment 0.338 8.1e+003 0
Persistence Time: 986 hr