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CAS Num: 067828-19-7
SMILES : O=C(C(C)Cc(ccc(OC)c1)c1)C
CHEM : 2-Butanone, 4-(4-methoxyphenyl)-3-methyl-
MOL FOR: C12 H16 O2
MOL WT : 192.26
------------------------------ 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) = 2.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 271.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00565 (Modified Grain method)
VP (Pa, 25 deg C) : 0.753 (Modified Grain method)
Subcooled liquid VP: 0.00885 mm Hg (25 deg C, Mod-Grain method)
: 1.18 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 377.9
log Kow used: 2.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 216.29 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.17E-007 atm-m3/mole (4.23E-002 Pa-m3/mole)
Group Method: 2.08E-006 atm-m3/mole (2.11E-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: 3.782E-006 atm-m3/mole (3.832E-001 Pa-m3/mole)
VP: 0.00565 mm Hg (source: MPBPVP)
WS: 378 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.46 (KowWin est)
Log Kaw used: -4.768 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.228
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8494
Biowin2 (Non-Linear Model) : 0.9341
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6189 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5567 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3809
Biowin6 (MITI Non-Linear Model): 0.3649
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2859
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): 1.18 Pa (0.00885 mm Hg)
Log Koa (Koawin est ): 7.228
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.54E-006
Octanol/air (Koa) model: 4.15E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.18E-005
Mackay model : 0.000203
Octanol/air (Koa) model: 0.000332
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.0930 E-12 cm3/molecule-sec
Half-Life = 0.323 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.879 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000148 (Junge-Pankow, Mackay avg)
0.000332 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 177 L/kg (MCI method)
Log Koc: 2.248 (MCI method)
Koc : 344.6 L/kg (Kow method)
Log Koc: 2.537 (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 = 1.292 (BCF = 19.57 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4993 days (HL = 0.3167 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.391 (BCF = 24.59)
Log BAF Arnot-Gobas method (upper trophic) = 1.391 (BAF = 24.59)
log Kow used: 2.46 (estimated)
Volatilization from Water:
Henry LC: 2.08E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 391.7 hours (16.32 days)
Half-Life from Model Lake : 4389 hours (182.9 days)
Removal In Wastewater Treatment:
Total removal: 3.10 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.88 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.357 7.76 1000
Water 21.9 900 1000
Soil 77.6 1.8e+003 1000
Sediment 0.231 8.1e+003 0
Persistence Time: 961 hr