SMILES : O=C(c(ccc(c1)C)c1)C
CHEM : Ethanone, 1-(4-methylphenyl)-
CAS NUM: 000122-00-9
MOL FOR: C9 H10 O1
MOL WT : 134.18
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 2.22
Log Kow (Exper. database match) = 2.10
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 209.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 7.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0849 (Modified Grain method)
MP (exp database): 28 deg C
BP (exp database): 226 deg C
Subcooled liquid VP: 0.0902 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1424
log Kow used: 2.10 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 372 mg/L (15 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2048.2 mg/L
Wat Sol (Exper. database match) = 372.00
Exper. Ref: BEILSTEIN
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.08E-005 atm-m3/mole
Group Method: 1.17E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.053E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.10 (exp database)
Log Kaw used: -3.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.455
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7452
Biowin2 (Non-Linear Model) : 0.7734
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8053 (weeks )
Biowin4 (Primary Survey Model) : 3.5634 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5054
Biowin6 (MITI Non-Linear Model): 0.5727
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3889
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 12 Pa (0.0902 mm Hg)
Log Koa (Koawin est ): 5.455
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.49E-007
Octanol/air (Koa) model: 7E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.01E-006
Mackay model : 2E-005
Octanol/air (Koa) model: 5.6E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.8782 E-12 cm3/molecule-sec
Half-Life = 2.193 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.311 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.45E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 74.82
Log Koc: 1.874
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.077 (BCF = 1.194)
log Kow used: 2.10 (expkow database)
Volatilization from Water:
Henry LC: 1.17E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 90.33 hours (3.764 days)
Half-Life from Model Lake : 742.4 hours (30.93 days)
Removal In Wastewater Treatment:
Total removal: 2.98 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.24 percent
Total to Air: 0.65 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.59 52.6 1000
Water 29.8 360 1000
Soil 66.4 720 1000
Sediment 0.118 3.24e+003 0
Persistence Time: 427 hr