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CAS Num: 000089-74-7
SMILES : O=C(c(c(cc(c1)C)C)c1)C
CHEM : Ethanone, 1-(2,4-dimethylphenyl)-
MOL FOR: C10 H12 O1
MOL WT : 148.21
------------------------------ 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) = 2.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 228.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0811 (Modified Grain method)
VP (Pa, 25 deg C) : 10.8 (Modified Grain method)
BP (exp database): 228 deg C
Subcooled liquid VP: 0.0816 mm Hg (25 deg C, Mod-Grain method)
: 10.9 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 334.1
log Kow used: 2.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 674.83 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.19E-005 atm-m3/mole (1.21E+000 Pa-m3/mole)
Group Method: 1.25E-005 atm-m3/mole (1.27E+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: 4.734E-005 atm-m3/mole (4.797E+000 Pa-m3/mole)
VP: 0.0811 mm Hg (source: MPBPVP)
WS: 334 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.77 (KowWin est)
Log Kaw used: -3.313 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.083
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7932
Biowin2 (Non-Linear Model) : 0.8328
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6995 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4746 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4970
Biowin6 (MITI Non-Linear Model): 0.5187
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6652
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): 10.9 Pa (0.0816 mm Hg)
Log Koa (Koawin est ): 6.083
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.76E-007
Octanol/air (Koa) model: 2.97E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.96E-006
Mackay model : 2.21E-005
Octanol/air (Koa) model: 2.38E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.4878 E-12 cm3/molecule-sec
Half-Life = 0.857 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.278 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.6E-005 (Junge-Pankow, Mackay avg)
2.38E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 136.2 L/kg (MCI method)
Log Koc: 2.134 (MCI method)
Koc : 449.6 L/kg (Kow method)
Log Koc: 2.653 (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 = 0.908 (BCF = 8.098 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4481 days (HL = 0.3564 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.635 (BCF = 43.18)
Log BAF Arnot-Gobas method (upper trophic) = 1.635 (BAF = 43.18)
log Kow used: 2.77 (estimated)
Volatilization from Water:
Henry LC: 1.25E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 58.26 hours (2.428 days)
Half-Life from Model Lake : 737.7 hours (30.74 days)
Removal In Wastewater Treatment:
Total removal: 4.81 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.02 percent
Total to Air: 0.68 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.937 20.6 1000
Water 22.5 900 1000
Soil 76.4 1.8e+003 1000
Sediment 0.192 8.1e+003 0
Persistence Time: 908 hr