This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 007774-79-0
SMILES : Cc1ccc(cc1)CCC(=O)C
CHEM : 2-Butanone, 4-(4-methylphenyl)-
MOL FOR: C11 H14 O1
MOL WT : 162.23
------------------------------ 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) = 2.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 246.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0283 (Modified Grain method)
VP (Pa, 25 deg C) : 3.77 (Modified Grain method)
Subcooled liquid VP: 0.0313 mm Hg (25 deg C, Mod-Grain method)
: 4.17 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 479.2
log Kow used: 2.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 237.73 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.86E-006 atm-m3/mole (5.94E-001 Pa-m3/mole)
Group Method: 1.25E-006 atm-m3/mole (1.27E-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: 1.261E-005 atm-m3/mole (1.277E+000 Pa-m3/mole)
VP: 0.0283 mm Hg (source: MPBPVP)
WS: 479 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.51 (KowWin est)
Log Kaw used: -3.621 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.131
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7865
Biowin2 (Non-Linear Model) : 0.8032
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6685 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4544 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4157
Biowin6 (MITI Non-Linear Model): 0.4471
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4847
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): 4.17 Pa (0.0313 mm Hg)
Log Koa (Koawin est ): 6.131
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.19E-007
Octanol/air (Koa) model: 3.32E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.6E-005
Mackay model : 5.75E-005
Octanol/air (Koa) model: 2.66E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.9438 E-12 cm3/molecule-sec
Half-Life = 0.977 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.728 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.17E-005 (Junge-Pankow, Mackay avg)
2.66E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 270.7 L/kg (MCI method)
Log Koc: 2.433 (MCI method)
Koc : 322.9 L/kg (Kow method)
Log Koc: 2.509 (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 = 1.324 (BCF = 21.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5218 days (HL = 0.3007 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.424 (BCF = 26.53)
Log BAF Arnot-Gobas method (upper trophic) = 1.424 (BAF = 26.53)
log Kow used: 2.51 (estimated)
Volatilization from Water:
Henry LC: 1.25E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 597.9 hours (24.91 days)
Half-Life from Model Lake : 6629 hours (276.2 days)
Removal In Wastewater Treatment:
Total removal: 3.19 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.02 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.787 23.5 1000
Water 20.1 900 1000
Soil 78.8 1.8e+003 1000
Sediment 0.309 8.1e+003 0
Persistence Time: 1.03e+003 hr