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CAS Num: 000495-40-9
SMILES : O=C(c(cccc1)c1)CCC
CHEM : 1-Butanone, 1-phenyl-
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) = 2.66
Log Kow (Exper. database match) = 2.77
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 228.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0845 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 11.3 (Mean VP of Antoine & Grain methods)
MP (exp database): 12 deg C
BP (exp database): 228.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 332.9
log Kow used: 2.77 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 639.55 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.73E-005 atm-m3/mole (1.75E+000 Pa-m3/mole)
Group Method: 2.18E-005 atm-m3/mole (2.21E+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: 4.950E-005 atm-m3/mole (5.016E+000 Pa-m3/mole)
VP: 0.0845 mm Hg (source: MPBPVP)
WS: 333 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.77 (exp database)
Log Kaw used: -3.150 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.920
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8119
Biowin2 (Non-Linear Model) : 0.9047
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8712 (weeks )
Biowin4 (Primary Survey Model) : 3.6166 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5293
Biowin6 (MITI Non-Linear Model): 0.6364
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1576
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): 10.6 Pa (0.0795 mm Hg)
Log Koa (Koawin est ): 5.920
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.83E-007
Octanol/air (Koa) model: 2.04E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.02E-005
Mackay model : 2.26E-005
Octanol/air (Koa) model: 1.63E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.4490 E-12 cm3/molecule-sec
Half-Life = 1.659 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.903 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.64E-005 (Junge-Pankow, Mackay avg)
1.63E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 180.2 L/kg (MCI method)
Log Koc: 2.256 (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 = 0.910 (BCF = 8.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6514 days (HL = 0.2232 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.561 (BCF = 36.41)
Log BAF Arnot-Gobas method (upper trophic) = 1.561 (BAF = 36.41)
log Kow used: 2.77 (expkow database)
Volatilization from Water:
Henry LC: 2.18E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 33.94 hours (1.414 days)
Half-Life from Model Lake : 472.3 hours (19.68 days)
Removal In Wastewater Treatment:
Total removal: 5.28 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.01 percent
Total to Air: 1.16 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.92 39.8 1000
Water 25.4 360 1000
Soil 71.4 720 1000
Sediment 0.224 3.24e+003 0
Persistence Time: 448 hr