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CAS Number: 2061-64-5
SMILES : CC(C=CC(C)C(C)C)C1CCC2C1(CCC3C24C=CC5(C3(CCC(C5)O)C)OO4)C
CHEM :
MOL FOR: C28 H44 O3
MOL WT : 428.66
------------------------------ 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) = 9.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 460.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 193.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.09E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 6.78E-009 (Modified Grain method)
Subcooled liquid VP: 3.03E-009 mm Hg (25 deg C, Mod-Grain method)
: 4.04E-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): 6.258e-005
log Kow used: 9.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.9106e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Peroxy Acids
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.63E-006 atm-m3/mole (1.65E-001 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: 4.588E-007 atm-m3/mole (4.648E-002 Pa-m3/mole)
VP: 5.09E-011 mm Hg (source: MPBPVP)
WS: 6.26E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.39 (KowWin est)
Log Kaw used: -4.176 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.566
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0335
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5634 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7450 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0684
Biowin6 (MITI Non-Linear Model): 0.0021
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.3194
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): 4.04E-007 Pa (3.03E-009 mm Hg)
Log Koa (Koawin est ): 13.566
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.43
Octanol/air (Koa) model: 9.04
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 148.4798 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 156.0798 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.864 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.822 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.175000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.174999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.088 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.363 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.623E+006 L/kg (MCI method)
Log Koc: 6.882 (MCI method)
Koc : 5.1E+005 L/kg (Kow method)
Log Koc: 5.708 (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 = 2.952 (BCF = 894.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.5220 days (HL = 332.7 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.167 (BCF = 146.8)
Log BAF Arnot-Gobas method (upper trophic) = 5.747 (BAF = 5.583e+005)
log Kow used: 9.39 (estimated)
Volatilization from Water:
Henry LC: 1.63E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 745.8 hours (31.07 days)
Half-Life from Model Lake : 8309 hours (346.2 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.00692 0.946 1000
Water 3.74 4.32e+003 1000
Soil 68.9 8.64e+003 1000
Sediment 27.4 3.89e+004 0
Persistence Time: 6.23e+003 hr