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CAS Num: 000098-86-2
SMILES : O=C(c(cccc1)c1)C
CHEM : Ethanone, 1-phenyl-
MOL FOR: C8 H8 O1
MOL WT : 120.15
------------------------------ 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) = 1.67
Log Kow (Exper. database match) = 1.58
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 189.81 (Adapted Stein & Brown method)
Melting Pt (deg C): -9.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.326 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 43.5 (Mean VP of Antoine & Grain methods)
MP (exp database): 20 deg C
BP (exp database): 202 deg C
VP (exp database): 3.97E-01 mm Hg (5.29E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4484
log Kow used: 1.58 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 6130 mg/L (25 deg C)
Exper. Ref: SOUTHWORTH,GR & KELLER,JL (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6148.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.81E-006 atm-m3/mole (9.94E-001 Pa-m3/mole)
Group Method: 1.09E-005 atm-m3/mole (1.11E+000 Pa-m3/mole)
Exper Database: 1.04E-05 atm-m3/mole (1.05E+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: 1.149E-005 atm-m3/mole (1.165E+000 Pa-m3/mole)
VP: 0.326 mm Hg (source: MPBPVP)
WS: 4.48E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.58 (exp database)
Log Kaw used: -3.371 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.951
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8253
Biowin2 (Non-Linear Model) : 0.9339
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9332 (weeks )
Biowin4 (Primary Survey Model) : 3.6571 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5139
Biowin6 (MITI Non-Linear Model): 0.6249
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1057
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): 52.9 Pa (0.397 mm Hg)
Log Koa (Koawin est ): 4.951
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.67E-008
Octanol/air (Koa) model: 2.19E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.05E-006
Mackay model : 4.53E-006
Octanol/air (Koa) model: 1.75E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.8795 E-12 cm3/molecule-sec
Half-Life = 5.691 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 68.292 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.29E-006 (Junge-Pankow, Mackay avg)
1.75E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 51.85 L/kg (MCI method)
Log Koc: 1.715 (MCI method)
Koc : 98.77 L/kg (Kow method)
Log Koc: 1.995 (Kow method)
Experimental Log Koc: 1.8 (database)
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 = 0.124 (BCF = 1.332 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9936 days (HL = 0.1015 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.594 (BCF = 3.928)
Log BAF Arnot-Gobas method (upper trophic) = 0.594 (BAF = 3.928)
log Kow used: 1.58 (expkow database)
Volatilization from Water:
Henry LC: 1.04E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 62.83 hours (2.618 days)
Half-Life from Model Lake : 777.3 hours (32.39 days)
Removal In Wastewater Treatment:
Total removal: 2.57 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 percent
Total to Air: 0.58 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.6 93.7 1000
Water 29.6 360 1000
Soil 65.7 720 1000
Sediment 0.117 3.24e+003 0
Persistence Time: 435 hr