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CAS Number: 35481-83-5
SMILES : CC1CCC(=O)C2C1(CC3=C(C(=O)OC3(C2)O)C)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) = 2.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 406.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 153.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.85E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 7.8E-007 (Modified Grain method)
Subcooled liquid VP: 1.2E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.6E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1013
log Kow used: 2.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1594.5 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Methacrylates
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.11E-012 atm-m3/mole (4.16E-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: 2.008E-012 atm-m3/mole (2.035E-007 Pa-m3/mole)
VP: 5.85E-009 mm Hg (source: MPBPVP)
WS: 1.01E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.11 (KowWin est)
Log Kaw used: -9.775 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.885
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4349
Biowin2 (Non-Linear Model) : 0.3625
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3085 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3662 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6275
Biowin6 (MITI Non-Linear Model): 0.4300
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6923
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): 1.6E-005 Pa (1.2E-007 mm Hg)
Log Koa (Koawin est ): 11.885
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.188
Octanol/air (Koa) model: 0.188
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.871
Mackay model : 0.938
Octanol/air (Koa) model: 0.938
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 64.5796 E-12 cm3/molecule-sec
Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.987 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.904 (Junge-Pankow, Mackay avg)
0.938 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 27.01 L/kg (MCI method)
Log Koc: 1.432 (MCI method)
Koc : 64.68 L/kg (Kow method)
Log Koc: 1.811 (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 = 1.056 (BCF = 11.38 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3120 days (HL = 0.04875 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.857 (BCF = 7.188)
Log BAF Arnot-Gobas method (upper trophic) = 0.857 (BAF = 7.188)
log Kow used: 2.11 (estimated)
Volatilization from Water:
Henry LC: 4.11E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.316E+008 hours (9.65E+006 days)
Half-Life from Model Lake : 2.527E+009 hours (1.053E+008 days)
Removal In Wastewater Treatment:
Total removal: 2.36 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.26 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 0.000388 1.92 1000
Water 26.5 900 1000
Soil 73.4 1.8e+003 1000
Sediment 0.0847 8.1e+003 0
Persistence Time: 1.33e+003 hr