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CAS Num: 000104-20-1
SMILES : O=C(CCc(ccc(OC)c1)c1)C
CHEM : 2-Butanone, 4-(4-methoxyphenyl)-
MOL FOR: C11 H14 O2
MOL WT : 178.23
------------------------------ 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) = 2.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 264.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0123 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.64 (Mean VP of Antoine & Grain methods)
MP (exp database): 8 deg C
BP (exp database): 152-153 @ 15 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1007
log Kow used: 2.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 412 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.14E-007 atm-m3/mole (3.18E-002 Pa-m3/mole)
Group Method: 9.52E-007 atm-m3/mole (9.64E-002 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: 2.864E-006 atm-m3/mole (2.902E-001 Pa-m3/mole)
VP: 0.0123 mm Hg (source: MPBPVP)
WS: 1.01E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.04 (KowWin est)
Log Kaw used: -4.892 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.932
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8561
Biowin2 (Non-Linear Model) : 0.9453
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6498 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5770 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5223
Biowin6 (MITI Non-Linear Model): 0.5892
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0145
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): 1.67 Pa (0.0125 mm Hg)
Log Koa (Koawin est ): 6.932
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.8E-006
Octanol/air (Koa) model: 2.1E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.5E-005
Mackay model : 0.000144
Octanol/air (Koa) model: 0.000168
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.6345 E-12 cm3/molecule-sec
Half-Life = 0.338 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.057 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000104 (Junge-Pankow, Mackay avg)
0.000168 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 108.1 L/kg (MCI method)
Log Koc: 2.034 (MCI method)
Koc : 201.8 L/kg (Kow method)
Log Koc: 2.305 (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 = 1.016 (BCF = 10.38 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6214 days (HL = 0.2391 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.026 (BCF = 10.61)
Log BAF Arnot-Gobas method (upper trophic) = 1.026 (BAF = 10.61)
log Kow used: 2.04 (estimated)
Volatilization from Water:
Henry LC: 9.52E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 822.4 hours (34.27 days)
Half-Life from Model Lake : 9084 hours (378.5 days)
Removal In Wastewater Treatment:
Total removal: 2.34 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.19 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.38 8.11 1000
Water 24 900 1000
Soil 75.4 1.8e+003 1000
Sediment 0.171 8.1e+003 0
Persistence Time: 928 hr