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CAS Number: 70356-09-1
SMILES : O=C(c(ccc(c1)C(C)(C)C)c1)CC(=O)c(ccc(OC)c2)c2
CHEM : 1,3-Propanedione, 1-[4-(1,1-dimethylethyl)phenyl]-3-(4-methoxyphenyl)
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MOL FOR: C20 H22 O3
MOL WT : 310.40
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 409.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 155.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.36E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000182 (Modified Grain method)
MP (exp database): 83.5 deg C
Subcooled liquid VP: 4.95E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000659 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.517
log Kow used: 4.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.9394 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Diketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.00E-010 atm-m3/mole (2.02E-005 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: 3.662E-007 atm-m3/mole (3.710E-002 Pa-m3/mole)
VP: 1.36E-006 mm Hg (source: MPBPVP)
WS: 1.52 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.51 (KowWin est)
Log Kaw used: -8.087 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.597
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5614
Biowin2 (Non-Linear Model) : 0.1443
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1980 (months )
Biowin4 (Primary Survey Model) : 3.2792 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4038
Biowin6 (MITI Non-Linear Model): 0.1710
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1597
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): 0.00066 Pa (4.95E-006 mm Hg)
Log Koa (Koawin est ): 12.597
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00455
Octanol/air (Koa) model: 0.971
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.141
Mackay model : 0.267
Octanol/air (Koa) model: 0.987
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.3757 E-12 cm3/molecule-sec
Half-Life = 0.422 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.058 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.204 (Junge-Pankow, Mackay avg)
0.987 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1981 L/kg (MCI method)
Log Koc: 3.297 (MCI method)
Koc : 7359 L/kg (Kow method)
Log Koc: 3.867 (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 v3.00):
Log BCF from regression-based method = 2.054 (BCF = 113.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6038 days (HL = 4.016 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.040 (BCF = 1096)
Log BAF Arnot-Gobas method (upper trophic) = 3.051 (BAF = 1123)
log Kow used: 4.51 (estimated)
Volatilization from Water:
Henry LC: 2E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.158E+006 hours (2.149E+005 days)
Half-Life from Model Lake : 5.626E+007 hours (2.344E+006 days)
Removal In Wastewater Treatment:
Total removal: 56.55 percent
Total biodegradation: 0.53 percent
Total sludge adsorption: 56.03 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 0.000981 10.1 1000
Water 8.92 1.44e+003 1000
Soil 89.9 2.88e+003 1000
Sediment 1.22 1.3e+004 0
Persistence Time: 2.86e+003 hr