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CAS Number: 10499-26-0
SMILES : CC1(C(=C(C(=O)C(C1(=O))(C)C)C(=O)CCc2ccccc2)O)C
CHEM :
MOL FOR: C19 H22 O4
MOL WT : 314.38
------------------------------ 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) = 3.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 466.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 196.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.99E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.99E-009 (Modified Grain method)
Subcooled liquid VP: 1.94E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.58E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 21.77
log Kow used: 3.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.6453 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.74E-016 atm-m3/mole (3.79E-011 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: 5.681E-013 atm-m3/mole (5.757E-008 Pa-m3/mole)
VP: 2.99E-011 mm Hg (source: MPBPVP)
WS: 21.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.12 (KowWin est)
Log Kaw used: -13.816 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.936
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5920
Biowin2 (Non-Linear Model) : 0.0591
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1199 (months )
Biowin4 (Primary Survey Model) : 3.0864 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4629
Biowin6 (MITI Non-Linear Model): 0.2202
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5483
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): 2.59E-007 Pa (1.94E-009 mm Hg)
Log Koa (Koawin est ): 16.936
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 11.6
Octanol/air (Koa) model: 2.12E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 100.7109 E-12 cm3/molecule-sec
Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.274 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7025 L/kg (MCI method)
Log Koc: 3.847 (MCI method)
Koc : 1378 L/kg (Kow method)
Log Koc: 3.139 (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 = 1.727 (BCF = 53.39 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4350 days (HL = 0.03673 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.150 (BCF = 14.14)
Log BAF Arnot-Gobas method (upper trophic) = 1.150 (BAF = 14.14)
log Kow used: 3.12 (estimated)
Volatilization from Water:
Henry LC: 3.74E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.776E+012 hours (1.157E+011 days)
Half-Life from Model Lake : 3.028E+013 hours (1.262E+012 days)
Removal In Wastewater Treatment:
Total removal: 6.85 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.72 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 1.03e-006 2.51 1000
Water 8.17 1.44e+003 1000
Soil 87.5 2.88e+003 1000
Sediment 4.31 1.3e+004 0
Persistence Time: 2.99e+003 hr