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CAS Number: 63250-25-9
SMILES : O=C(c(ccc(c1)C(C)C)c1)CC(=O)c(cccc2)c2
CHEM : 1,3-Propanedione, 1- 4-(1-methylethyl)phenyl -3-phenyl-
MOL FOR: C18 H18 O2
MOL WT : 266.34
------------------------------ 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) = 3.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 378.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 128.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.55E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00034 (Modified Grain method)
Subcooled liquid VP: 2.74E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00365 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.789
log Kow used: 3.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21.12 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Diketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.54E-009 atm-m3/mole (2.58E-004 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: 1.147E-007 atm-m3/mole (1.163E-002 Pa-m3/mole)
VP: 2.55E-006 mm Hg (source: MPBPVP)
WS: 7.79 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.97 (KowWin est)
Log Kaw used: -6.984 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.954
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8172
Biowin2 (Non-Linear Model) : 0.6675
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5128 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3554 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2697
Biowin6 (MITI Non-Linear Model): 0.1565
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8029
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): 0.00365 Pa (2.74E-005 mm Hg)
Log Koa (Koawin est ): 10.954
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000821
Octanol/air (Koa) model: 0.0221
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0288
Mackay model : 0.0616
Octanol/air (Koa) model: 0.639
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.7944 E-12 cm3/molecule-sec
Half-Life = 1.216 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.595 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0452 (Junge-Pankow, Mackay avg)
0.639 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2155 L/kg (MCI method)
Log Koc: 3.333 (MCI method)
Koc : 3253 L/kg (Kow method)
Log Koc: 3.512 (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 = 1.702 (BCF = 50.32 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1916 days (HL = 0.6434 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.329 (BCF = 213.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.329 (BAF = 213.2)
log Kow used: 3.97 (estimated)
Volatilization from Water:
Henry LC: 2.54E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.762E+005 hours (1.567E+004 days)
Half-Life from Model Lake : 4.104E+006 hours (1.71E+005 days)
Removal In Wastewater Treatment:
Total removal: 28.71 percent
Total biodegradation: 0.31 percent
Total sludge adsorption: 28.40 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 0.0188 29.2 1000
Water 11.4 900 1000
Soil 87.2 1.8e+003 1000
Sediment 1.4 8.1e+003 0
Persistence Time: 1.83e+003 hr