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CAS Number: 451-40-1
SMILES : O=C(c(cccc1)c1)Cc(cccc2)c2
CHEM : Ethanone, 1,2-diphenyl-
MOL FOR: C14 H12 O1
MOL WT : 196.25
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.38
Log Kow (Exper. database match) = 3.18
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 313.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 73.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000317 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0422 (Modified Grain method)
MP (exp database): 60 deg C
BP (exp database): 320 deg C
VP (exp database): 1.84E-04 mm Hg (2.45E-002 Pa) at 25 deg C
Subcooled liquid VP: 0.000408 mm Hg (25 deg C, exp database VP )
: 0.0544 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 87.98
log Kow used: 3.18 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 36.884 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.92E-007 atm-m3/mole (8.02E-002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.304E-007 atm-m3/mole (9.427E-002 Pa-m3/mole)
VP: 0.000317 mm Hg (source: MPBPVP)
WS: 88 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.18 (exp database)
Log Kaw used: -4.490 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.670
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9718
Biowin2 (Non-Linear Model) : 0.9810
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7122 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4836 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2725
Biowin6 (MITI Non-Linear Model): 0.2263
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1955
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0544 Pa (0.000408 mm Hg)
Log Koa (Koawin est ): 7.670
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.51E-005
Octanol/air (Koa) model: 1.15E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00199
Mackay model : 0.00439
Octanol/air (Koa) model: 0.000918
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.3230 E-12 cm3/molecule-sec
Half-Life = 1.461 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.527 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00319 (Junge-Pankow, Mackay avg)
0.000918 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2031 L/kg (MCI method)
Log Koc: 3.308 (MCI method)
Koc : 758 L/kg (Kow method)
Log Koc: 2.880 (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 v3.01):
Log BCF from regression-based method = 1.180 (BCF = 15.14 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7996 days (HL = 0.1587 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.668 (BCF = 46.53)
Log BAF Arnot-Gobas method (upper trophic) = 1.668 (BAF = 46.53)
log Kow used: 3.18 (expkow database)
Volatilization from Water:
Henry LC: 7.92E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1037 hours (43.21 days)
Half-Life from Model Lake : 1.143E+004 hours (476.3 days)
Removal In Wastewater Treatment:
Total removal: 7.59 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.41 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.863 35.1 1000
Water 16.7 900 1000
Soil 80.5 1.8e+003 1000
Sediment 1.92 8.1e+003 0
Persistence Time: 1.16e+003 hr