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CAS Number: 86674-63-7
SMILES : CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C)C(C)C
CHEM :
MOL FOR: C33 H52 O4
MOL WT : 512.78
------------------------------ 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) = 10.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 556.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 238.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.91E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 6.54E-010 (Modified Grain method)
Subcooled liquid VP: 1E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.34E-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): 2.962e-006
log Kow used: 10.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00018033 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.67E-007 atm-m3/mole (1.69E-002 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: 1.118E-006 atm-m3/mole (1.133E-001 Pa-m3/mole)
VP: 4.91E-012 mm Hg (source: MPBPVP)
WS: 2.96E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.18 (KowWin est)
Log Kaw used: -5.166 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.346
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3824
Biowin2 (Non-Linear Model) : 0.0476
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1466 (months )
Biowin4 (Primary Survey Model) : 3.4156 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0841
Biowin6 (MITI Non-Linear Model): 0.0042
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3542
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): 1.33E-007 Pa (1E-009 mm Hg)
Log Koa (Koawin est ): 15.346
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 22.5
Octanol/air (Koa) model: 545
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 181.1933 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 188.7933 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.708 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.680 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer]
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 : 6.245E+006 L/kg (MCI method)
Log Koc: 6.796 (MCI method)
Koc : 5.26E+005 L/kg (Kow method)
Log Koc: 5.721 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.577E-002 L/mol-sec
Kb Half-Life at pH 8: 175.260 days
Kb Half-Life at pH 7: 4.798 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = 2.2625 days (HL = 183 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.245 (BCF = 17.56)
Log BAF Arnot-Gobas method (upper trophic) = 4.726 (BAF = 5.319e+004)
log Kow used: 10.18 (estimated)
Volatilization from Water:
Henry LC: 1.67E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7941 hours (330.9 days)
Half-Life from Model Lake : 8.682E+004 hours (3618 days)
Removal In Wastewater Treatment:
Total removal: 94.04 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 0.0179 0.691 1000
Water 12.3 1.44e+003 1000
Soil 79.7 2.88e+003 1000
Sediment 8.01 1.3e+004 0
Persistence Time: 1.78e+003 hr