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CAS Number: 61871-71-4
SMILES : CCCCCC(=O)CC(=O)CCc1cc(c(cc1)O)OC
CHEM : 1-(4-hydroxy-3-methoxyphenyl)decane-3,5-dione
MOL FOR: C17 H24 O4
MOL WT : 292.38
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 406.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 155.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.59E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 7.45E-006 (Modified Grain method)
Subcooled liquid VP: 1.19E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000159 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 12.39
log Kow used: 3.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 452 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Diketones
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.83E-014 atm-m3/mole (6.92E-009 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: 1.736E-009 atm-m3/mole (1.759E-004 Pa-m3/mole)
VP: 5.59E-008 mm Hg (source: MPBPVP)
WS: 12.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.56 (KowWin est)
Log Kaw used: -11.554 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.114
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0328
Biowin2 (Non-Linear Model) : 0.9715
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7298 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6988 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6035
Biowin6 (MITI Non-Linear Model): 0.6022
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4180
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): 0.000159 Pa (1.19E-006 mm Hg)
Log Koa (Koawin est ): 15.114
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0189
Octanol/air (Koa) model: 319
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.406
Mackay model : 0.602
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.8561 E-12 cm3/molecule-sec
Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.524 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.504 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 647.8 L/kg (MCI method)
Log Koc: 2.811 (MCI method)
Koc : 3223 L/kg (Kow method)
Log Koc: 3.508 (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 = 2.016 (BCF = 103.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2124 days (HL = 0.06131 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.395 (BCF = 24.82)
Log BAF Arnot-Gobas method (upper trophic) = 1.395 (BAF = 24.82)
log Kow used: 3.56 (estimated)
Volatilization from Water:
Henry LC: 6.83E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.466E+010 hours (6.107E+008 days)
Half-Life from Model Lake : 1.599E+011 hours (6.663E+009 days)
Removal In Wastewater Treatment:
Total removal: 14.47 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.27 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 9.44e-007 5.05 1000
Water 12.2 900 1000
Soil 87.4 1.8e+003 1000
Sediment 0.437 8.1e+003 0
Persistence Time: 1.81e+003 hr