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CAS Number: 91897-25-5
SMILES : CC(=CC(=O)O)C=CC1(C(=CC(=O)CC1(C)C)CO)O
CHEM :
MOL FOR: C15 H20 O5
MOL WT : 280.32
------------------------------ 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) = 1.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 451.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 190.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.68E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 4.91E-009 (Modified Grain method)
Subcooled liquid VP: 1.98E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.63E-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): 2958
log Kow used: 1.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19969 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones-acid
Vinyl/Allyl Alcohols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.08E-015 atm-m3/mole (1.09E-010 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: 4.589E-015 atm-m3/mole (4.650E-010 Pa-m3/mole)
VP: 3.68E-011 mm Hg (source: MPBPVP)
WS: 2.96E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.32 (KowWin est)
Log Kaw used: -13.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.675
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4845
Biowin2 (Non-Linear Model) : 0.0427
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6575 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6292 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5686
Biowin6 (MITI Non-Linear Model): 0.2772
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5316
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): 2.64E-007 Pa (1.98E-009 mm Hg)
Log Koa (Koawin est ): 14.675
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 11.4
Octanol/air (Koa) model: 116
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 = 150.1112 E-12 cm3/molecule-sec
Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.855 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.402500 E-17 cm3/molecule-sec
Half-Life = 0.179 Days (at 7E11 mol/cm3)
Half-Life = 4.296 Hrs
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 : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 1.814 L/kg (Kow method)
Log Koc: 0.259 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0574 days (HL = 0.08762 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.407 (BCF = 2.553)
Log BAF Arnot-Gobas method (upper trophic) = 0.407 (BAF = 2.553)
log Kow used: 1.32 (estimated)
Volatilization from Water:
Henry LC: 1.08E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.076E+011 hours (3.782E+010 days)
Half-Life from Model Lake : 9.902E+012 hours (4.126E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 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 7.31e-006 1.22 1000
Water 35 900 1000
Soil 64.9 1.8e+003 1000
Sediment 0.0835 8.1e+003 0
Persistence Time: 1.15e+003 hr