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CAS Number: 7726-34-3
SMILES : CC1C2CCC(=C3C(C2OC1(=O))C(=CC3(=O))CO)C
CHEM :
MOL FOR: C15 H18 O4
MOL WT : 262.31
------------------------------ 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) = 0.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 428.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 162.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.05E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.41E-007 (Modified Grain method)
Subcooled liquid VP: 2.69E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.59E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.942e+004
log Kow used: 0.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 348.05 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.27E-012 atm-m3/mole (2.30E-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: 1.232E-014 atm-m3/mole (1.248E-009 Pa-m3/mole)
VP: 1.05E-009 mm Hg (source: MPBPVP)
WS: 2.94E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.41 (KowWin est)
Log Kaw used: -10.032 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.442
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9624
Biowin2 (Non-Linear Model) : 0.9825
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8972 (weeks )
Biowin4 (Primary Survey Model) : 3.8055 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7000
Biowin6 (MITI Non-Linear Model): 0.4229
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4599
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.59E-006 Pa (2.69E-008 mm Hg)
Log Koa (Koawin est ): 10.442
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.836
Octanol/air (Koa) model: 0.00679
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.968
Mackay model : 0.985
Octanol/air (Koa) model: 0.352
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 82.5057 E-12 cm3/molecule-sec
Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.556 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 55.453121 E-17 cm3/molecule-sec
Half-Life = 0.021 Days (at 7E11 mol/cm3)
Half-Life = 29.759 Min
Fraction sorbed to airborne particulates (phi):
0.977 (Junge-Pankow, Mackay avg)
0.352 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 37.06 L/kg (MCI method)
Log Koc: 1.569 (MCI method)
Koc : 7.421 L/kg (Kow method)
Log Koc: 0.870 (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) = -1.5833 days (HL = 0.0261 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.013 (BCF = 1.03)
Log BAF Arnot-Gobas method (upper trophic) = 0.013 (BAF = 1.03)
log Kow used: 0.41 (estimated)
Volatilization from Water:
Henry LC: 2.27E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.177E+008 hours (1.741E+007 days)
Half-Life from Model Lake : 4.557E+009 hours (1.899E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.00165 0.428 1000
Water 23.6 360 1000
Soil 76.3 720 1000
Sediment 0.0795 3.24e+003 0
Persistence Time: 689 hr