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CAS Num: 000093-55-0
SMILES : O=C(c(cccc1)c1)CC
CHEM : 1-Propanone, 1-phenyl-
MOL FOR: C9 H10 O1
MOL WT : 134.18
------------------------------ 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) = 2.16
Log Kow (Exper. database match) = 2.19
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 209.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 1.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.149 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 19.9 (Mean VP of Antoine & Grain methods)
MP (exp database): 18.6 deg C
BP (exp database): 217.5 deg C
VP (exp database): 1.70E-01 mm Hg (2.27E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1193
log Kow used: 2.19 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2000 mg/L (20 deg C)
Exper. Ref: PAPA,AJ & SHERMAN,PDJR (1981)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1994 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.30E-005 atm-m3/mole (1.32E+000 Pa-m3/mole)
Group Method: 1.54E-005 atm-m3/mole (1.56E+000 Pa-m3/mole)
Exper Database: 1.50E-05 atm-m3/mole (1.52E+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: 2.205E-005 atm-m3/mole (2.234E+000 Pa-m3/mole)
VP: 0.149 mm Hg (source: MPBPVP)
WS: 1.19E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.19 (exp database)
Log Kaw used: -3.212 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.402
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8186
Biowin2 (Non-Linear Model) : 0.9205
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9022 (weeks )
Biowin4 (Primary Survey Model) : 3.6368 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5216
Biowin6 (MITI Non-Linear Model): 0.6307
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1316
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): 22.7 Pa (0.17 mm Hg)
Log Koa (Koawin est ): 5.402
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.32E-007
Octanol/air (Koa) model: 6.19E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.78E-006
Mackay model : 1.06E-005
Octanol/air (Koa) model: 4.96E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.0084 E-12 cm3/molecule-sec
Half-Life = 3.555 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 42.665 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.68E-006 (Junge-Pankow, Mackay avg)
4.96E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 98.9 L/kg (MCI method)
Log Koc: 1.995 (MCI method)
Koc : 214.8 L/kg (Kow method)
Log Koc: 2.332 (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 = 0.527 (BCF = 3.364 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8179 days (HL = 0.1521 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.099 (BCF = 12.57)
Log BAF Arnot-Gobas method (upper trophic) = 1.099 (BAF = 12.57)
log Kow used: 2.19 (expkow database)
Volatilization from Water:
Henry LC: 1.5E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 46.4 hours (1.933 days)
Half-Life from Model Lake : 603.3 hours (25.14 days)
Removal In Wastewater Treatment:
Total removal: 3.27 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.35 percent
Total to Air: 0.82 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.32 85.3 1000
Water 27 360 1000
Soil 68.5 720 1000
Sediment 0.157 3.24e+003 0
Persistence Time: 448 hr