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CAS Num: 001009-14-9
SMILES : O=C(c(cccc1)c1)CCCC
CHEM : 1-Pentanone, 1-phenyl-
MOL FOR: C11 H14 O1
MOL WT : 162.23
------------------------------ 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) = 3.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 246.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0355 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.74 (Mean VP of Antoine & Grain methods)
MP (exp database): -9.4 deg C
BP (exp database): 245 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 137.3
log Kow used: 3.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 203.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.30E-005 atm-m3/mole (2.33E+000 Pa-m3/mole)
Group Method: 3.08E-005 atm-m3/mole (3.12E+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: 5.519E-005 atm-m3/mole (5.592E+000 Pa-m3/mole)
VP: 0.0355 mm Hg (source: MPBPVP)
WS: 137 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.15 (KowWin est)
Log Kaw used: -3.027 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.177
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9137
Biowin2 (Non-Linear Model) : 0.9801
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1385 (weeks )
Biowin4 (Primary Survey Model) : 3.8654 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5370
Biowin6 (MITI Non-Linear Model): 0.6420
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1341
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): 4.59 Pa (0.0344 mm Hg)
Log Koa (Koawin est ): 6.177
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.54E-007
Octanol/air (Koa) model: 3.69E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.36E-005
Mackay model : 5.23E-005
Octanol/air (Koa) model: 2.95E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.4356 E-12 cm3/molecule-sec
Half-Life = 1.268 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.216 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.8E-005 (Junge-Pankow, Mackay avg)
2.95E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 328.5 L/kg (MCI method)
Log Koc: 2.516 (MCI method)
Koc : 729.6 L/kg (Kow method)
Log Koc: 2.863 (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 = 1.158 (BCF = 14.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5132 days (HL = 0.3067 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.834 (BCF = 68.18)
Log BAF Arnot-Gobas method (upper trophic) = 1.834 (BAF = 68.19)
log Kow used: 3.15 (estimated)
Volatilization from Water:
Henry LC: 3.08E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 25.51 hours (1.063 days)
Half-Life from Model Lake : 385.1 hours (16.05 days)
Removal In Wastewater Treatment:
Total removal: 8.69 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.99 percent
Total to Air: 1.56 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.47 30.4 1000
Water 24.1 360 1000
Soil 73.1 720 1000
Sediment 0.337 3.24e+003 0
Persistence Time: 451 hr