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CAS Number: 92121-62-5
SMILES : CC1=CC(C(=O)C(=C)C2CC(C2C(C1(=O))O)(C)C)OC(=O)C
CHEM :
MOL FOR: C17 H22 O5
MOL WT : 306.36
------------------------------ 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) = 2.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 421.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 166.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.47E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.96E-007 (Modified Grain method)
Subcooled liquid VP: 4.26E-008 mm Hg (25 deg C, Mod-Grain method)
: 5.68E-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): 284.4
log Kow used: 2.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.0812 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Ketone alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.52E-011 atm-m3/mole (7.62E-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: 2.084E-012 atm-m3/mole (2.111E-007 Pa-m3/mole)
VP: 1.47E-009 mm Hg (source: MPBPVP)
WS: 284 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.47 (KowWin est)
Log Kaw used: -8.512 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.982
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7643
Biowin2 (Non-Linear Model) : 0.7732
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5653 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5663 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6984
Biowin6 (MITI Non-Linear Model): 0.2849
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4784
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): 5.68E-006 Pa (4.26E-008 mm Hg)
Log Koa (Koawin est ): 10.982
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.528
Octanol/air (Koa) model: 0.0236
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.95
Mackay model : 0.977
Octanol/air (Koa) model: 0.653
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 138.1370 E-12 cm3/molecule-sec
Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.929 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec
Half-Life = 0.134 Days (at 7E11 mol/cm3)
Half-Life = 3.224 Hrs
Fraction sorbed to airborne particulates (phi):
0.964 (Junge-Pankow, Mackay avg)
0.653 (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 : 160.5 L/kg (Kow method)
Log Koc: 2.205 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.082E-002 L/mol-sec
Kb Half-Life at pH 8: 88.325 days
Kb Half-Life at pH 7: 2.418 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.296 (BCF = 19.75 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9734 days (HL = 0.1063 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.236 (BCF = 17.21)
Log BAF Arnot-Gobas method (upper trophic) = 1.236 (BAF = 17.21)
log Kow used: 2.47 (estimated)
Volatilization from Water:
Henry LC: 7.52E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.363E+007 hours (5.678E+005 days)
Half-Life from Model Lake : 1.487E+008 hours (6.194E+006 days)
Removal In Wastewater Treatment:
Total removal: 3.01 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.91 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 0.0173 1.18 1000
Water 36.6 900 1000
Soil 63.3 1.8e+003 1000
Sediment 0.0873 8.1e+003 0
Persistence Time: 1.01e+003 hr