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CAS Num: 000943-27-1
SMILES : O=C(c(ccc(c1)C(C)(C)C)c1)C
CHEM : Ethanone, 1- 4-(1,1-dimethylethyl)phenyl -
MOL FOR: C12 H16 O1
MOL WT : 176.26
------------------------------ 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) = 3.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 246.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 36.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0245 (Modified Grain method)
VP (Pa, 25 deg C) : 3.26 (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): 50
log Kow used: 3.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 162.16 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.53E-005 atm-m3/mole (2.57E+000 Pa-m3/mole)
Group Method: 2.39E-005 atm-m3/mole (2.42E+000 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: 1.136E-004 atm-m3/mole (1.151E+001 Pa-m3/mole)
VP: 0.0245 mm Hg (source: MPBPVP)
WS: 50 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.58 (KowWin est)
Log Kaw used: -2.985 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.565
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4865
Biowin2 (Non-Linear Model) : 0.1584
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5751 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4178 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4076
Biowin6 (MITI Non-Linear Model): 0.3160
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5900
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 ): 6.565
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.19E-007
Octanol/air (Koa) model: 9.02E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.6E-005
Mackay model : 5.75E-005
Octanol/air (Koa) model: 7.21E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.5198 E-12 cm3/molecule-sec
Half-Life = 2.366 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.398 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.17E-005 (Junge-Pankow, Mackay avg)
7.21E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 356 L/kg (MCI method)
Log Koc: 2.552 (MCI method)
Koc : 1262 L/kg (Kow method)
Log Koc: 3.101 (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 = 1.446 (BCF = 27.93 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2519 days (HL = 1.786 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.420 (BCF = 262.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.420 (BAF = 263)
log Kow used: 3.58 (estimated)
Volatilization from Water:
Henry LC: 2.39E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 33.88 hours (1.412 days)
Half-Life from Model Lake : 480.9 hours (20.04 days)
Removal In Wastewater Treatment:
Total removal: 16.01 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.70 percent
Total to Air: 1.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.73 56.8 1000
Water 18.5 900 1000
Soil 79.4 1.8e+003 1000
Sediment 0.369 8.1e+003 0
Persistence Time: 983 hr