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CAS Number: 89026-40-4
SMILES : CC(=O)CCCC1(CC2C(CC1(=O))C(=C)C(=O)O2)C
CHEM :
MOL FOR: C15 H20 O4
MOL WT : 264.32
------------------------------ 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) = 0.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 395.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 140.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.23E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 9.64E-005 (Modified Grain method)
Subcooled liquid VP: 1.07E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00143 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.317e+004
log Kow used: 0.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 927.45 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.98E-011 atm-m3/mole (7.07E-006 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: 1.909E-011 atm-m3/mole (1.935E-006 Pa-m3/mole)
VP: 7.23E-007 mm Hg (source: MPBPVP)
WS: 1.32E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.20 (KowWin est)
Log Kaw used: -8.545 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.745
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6256
Biowin2 (Non-Linear Model) : 0.6694
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4982 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4975 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7984
Biowin6 (MITI Non-Linear Model): 0.7321
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4994
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): 0.00143 Pa (1.07E-005 mm Hg)
Log Koa (Koawin est ): 8.745
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0021
Octanol/air (Koa) model: 0.000136
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0706
Mackay model : 0.144
Octanol/air (Koa) model: 0.0108
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.7482 E-12 cm3/molecule-sec
Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.003 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.107 (Junge-Pankow, Mackay avg)
0.0108 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 44.56 L/kg (MCI method)
Log Koc: 1.649 (MCI method)
Koc : 22.98 L/kg (Kow method)
Log Koc: 1.361 (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) = -1.9454 days (HL = 0.01134 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.024 (BCF = 0.9458)
Log BAF Arnot-Gobas method (upper trophic) = -0.024 (BAF = 0.9458)
log Kow used: 0.20 (estimated)
Volatilization from Water:
Henry LC: 6.98E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.364E+007 hours (5.682E+005 days)
Half-Life from Model Lake : 1.488E+008 hours (6.199E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.85 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 0.000718 4.81 1000
Water 22.4 900 1000
Soil 77.5 1.8e+003 1000
Sediment 0.0903 8.1e+003 0
Persistence Time: 1.44e+003 hr