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CAS Number: 886-38-4
SMILES : c(ccc1C(C2(=O))=C2c(ccc3)cc3)cc1
CHEM : 2-CYCLOPROPEN-1-ONE, 2,3-DIPHENYL-
MOL FOR: C15 H10 O1
MOL WT : 206.25
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 342.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 109.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.26E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00302 (Modified Grain method)
MP (exp database): 119 deg C
Subcooled liquid VP: 0.000193 mm Hg (25 deg C, Mod-Grain method)
: 0.0258 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 67.58
log Kow used: 3.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.2077 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.10E-008 atm-m3/mole (1.11E-003 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: 9.076E-008 atm-m3/mole (9.196E-003 Pa-m3/mole)
VP: 2.26E-005 mm Hg (source: MPBPVP)
WS: 67.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.25 (KowWin est)
Log Kaw used: -6.347 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.597
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9124
Biowin2 (Non-Linear Model) : 0.9618
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7649 (weeks )
Biowin4 (Primary Survey Model) : 3.5377 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2985
Biowin6 (MITI Non-Linear Model): 0.1988
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0737
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): 0.0257 Pa (0.000193 mm Hg)
Log Koa (Koawin est ): 9.597
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000117
Octanol/air (Koa) model: 0.000971
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00419
Mackay model : 0.00924
Octanol/air (Koa) model: 0.072
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.1413 E-12 cm3/molecule-sec
Half-Life = 0.624 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.488 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec
Half-Life = 0.045 Days (at 7E11 mol/cm3)
Half-Life = 1.091 Hrs
Fraction sorbed to airborne particulates (phi):
0.00672 (Junge-Pankow, Mackay avg)
0.072 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3776 L/kg (MCI method)
Log Koc: 3.577 (MCI method)
Koc : 828.6 L/kg (Kow method)
Log Koc: 2.918 (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 = 1.814 (BCF = 65.18 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6439 days (HL = 0.227 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.799 (BCF = 62.97)
Log BAF Arnot-Gobas method (upper trophic) = 1.799 (BAF = 62.97)
log Kow used: 3.25 (estimated)
Volatilization from Water:
Henry LC: 1.1E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.644E+004 hours (3185 days)
Half-Life from Model Lake : 8.34E+005 hours (3.475E+004 days)
Removal In Wastewater Treatment:
Total removal: 8.48 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.33 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0659 1.02 1000
Water 21 360 1000
Soil 76.4 720 1000
Sediment 2.48 3.24e+003 0
Persistence Time: 552 hr