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CAS Number: 98665-10-2
SMILES : CC(CCC(=O)OC)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C
CHEM :
MOL FOR: C28 H38 O6
MOL WT : 470.61
------------------------------ 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) = 4.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 558.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 240.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.06E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 5.42E-010 (Modified Grain method)
Subcooled liquid VP: 8.6E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.15E-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): 0.3022
log Kow used: 4.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.16997 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.84E-017 atm-m3/mole (5.92E-012 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: 8.319E-012 atm-m3/mole (8.429E-007 Pa-m3/mole)
VP: 4.06E-012 mm Hg (source: MPBPVP)
WS: 0.302 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.17 (KowWin est)
Log Kaw used: -14.622 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.792
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0107
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3610 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6951 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5718
Biowin6 (MITI Non-Linear Model): 0.1341
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.0886
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): 1.15E-007 Pa (8.6E-010 mm Hg)
Log Koa (Koawin est ): 18.792
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 26.2
Octanol/air (Koa) model: 1.52E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 147.3514 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.871 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.609E+005 L/kg (MCI method)
Log Koc: 5.207 (MCI method)
Koc : 3608 L/kg (Kow method)
Log Koc: 3.557 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec
Kb Half-Life at pH 8: 120.916 days
Kb Half-Life at pH 7: 3.310 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.419 (BCF = 262.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1942 days (HL = 0.06395 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.440 (BCF = 27.52)
Log BAF Arnot-Gobas method (upper trophic) = 1.440 (BAF = 27.52)
log Kow used: 4.17 (estimated)
Volatilization from Water:
Henry LC: 5.84E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.175E+013 hours (9.062E+011 days)
Half-Life from Model Lake : 2.373E+014 hours (9.886E+012 days)
Removal In Wastewater Treatment:
Total removal: 38.38 percent
Total biodegradation: 0.39 percent
Total sludge adsorption: 37.99 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 1.14e-007 1.72 1000
Water 1.78 4.32e+003 1000
Soil 68.4 8.64e+003 1000
Sediment 29.8 3.89e+004 0
Persistence Time: 1.15e+004 hr