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CAS Number: 189155-46-2
SMILES : Cc1c(c2c(cc1)C=C(C(=O)C2(=O))C(C)C)CCC(=O)C(C)(C)O
CHEM :
MOL FOR: C20 H24 O4
MOL WT : 328.41
------------------------------ 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) = 4.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 459.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 193.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.25E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 7E-009 (Modified Grain method)
Subcooled liquid VP: 3.11E-009 mm Hg (25 deg C, Mod-Grain method)
: 4.15E-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): 4.642
log Kow used: 4.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.7384 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Ketone alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.46E-012 atm-m3/mole (3.50E-007 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: 4.887E-012 atm-m3/mole (4.952E-007 Pa-m3/mole)
VP: 5.25E-011 mm Hg (source: MPBPVP)
WS: 4.64 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.41 (KowWin est)
Log Kaw used: -9.849 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.259
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5234
Biowin2 (Non-Linear Model) : 0.0644
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0891 (months )
Biowin4 (Primary Survey Model) : 3.0612 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0707
Biowin6 (MITI Non-Linear Model): 0.0077
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1061
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): 4.15E-007 Pa (3.11E-009 mm Hg)
Log Koa (Koawin est ): 14.259
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.23
Octanol/air (Koa) model: 44.6
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.6208 E-12 cm3/molecule-sec
Half-Life = 0.245 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.942 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 489.8 L/kg (Kow method)
Log Koc: 2.690 (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 = 2.576 (BCF = 376.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0556 days (HL = 0.8799 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.513 (BCF = 325.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.513 (BAF = 326.1)
log Kow used: 4.41 (estimated)
Volatilization from Water:
Henry LC: 3.46E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.067E+008 hours (1.278E+007 days)
Half-Life from Model Lake : 3.345E+009 hours (1.394E+008 days)
Removal In Wastewater Treatment:
Total removal: 51.22 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 50.73 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 0.0105 1.5 1000
Water 37.9 1.44e+003 1000
Soil 62 2.88e+003 1000
Sediment 0.0916 1.3e+004 0
Persistence Time: 1.32e+003 hr