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CAS Number: 58446-52-9
SMILES : O=C(c(cccc1)c1)CC(=O)CCCCCCCCCCCCCCCCC
CHEM : 1,3-Eicosanedione, 1-phenyl-
MOL FOR: C26 H42 O2
MOL WT : 386.62
------------------------------ 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) = 8.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 463.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 183.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.93E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 6.57E-007 (Modified Grain method)
Subcooled liquid VP: 2.22E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.95E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0002191
log Kow used: 8.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00016737 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Diketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.14E-007 atm-m3/mole (6.22E-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: 1.145E-005 atm-m3/mole (1.160E+000 Pa-m3/mole)
VP: 4.93E-009 mm Hg (source: MPBPVP)
WS: 0.000219 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.46 (KowWin est)
Log Kaw used: -4.600 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.060
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8137
Biowin2 (Non-Linear Model) : 0.5635
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6202 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5195 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6790
Biowin6 (MITI Non-Linear Model): 0.7217
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1621
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): 2.96E-005 Pa (2.22E-007 mm Hg)
Log Koa (Koawin est ): 13.060
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.101
Octanol/air (Koa) model: 2.82
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.785
Mackay model : 0.89
Octanol/air (Koa) model: 0.996
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.3306 E-12 cm3/molecule-sec
Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.696 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.838 (Junge-Pankow, Mackay avg)
0.996 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.181E+005 L/kg (MCI method)
Log Koc: 5.503 (MCI method)
Koc : 9.903E+005 L/kg (Kow method)
Log Koc: 5.996 (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 = 2.225 (BCF = 168 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7040 days (HL = 5.058 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.536 (BCF = 34.35)
Log BAF Arnot-Gobas method (upper trophic) = 3.149 (BAF = 1409)
log Kow used: 8.46 (estimated)
Volatilization from Water:
Henry LC: 6.14E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1877 hours (78.21 days)
Half-Life from Model Lake : 2.064E+004 hours (860 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.21 9.39 1000
Water 12.4 900 1000
Soil 72.5 1.8e+003 1000
Sediment 14.9 8.1e+003 0
Persistence Time: 1.45e+003 hr