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CAS Number: 127512-93-0
SMILES : CC(CCCC(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)OCCCCCCCCCCCCCCCC(C)C
)C)C
CHEM :
MOL FOR: C46 H82 O3
MOL WT : 683.16
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 17.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 653.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 284.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.82E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 5.1E-013 (Modified Grain method)
Subcooled liquid VP: 2.85E-012 mm Hg (25 deg C, Mod-Grain method)
: 3.8E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.442e-014
log Kow used: 17.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.8316e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.76E+000 atm-m3/mole (4.82E+005 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: 1.406E-001 atm-m3/mole (1.425E+004 Pa-m3/mole)
VP: 3.82E-015 mm Hg (source: MPBPVP)
WS: 2.44E-014 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 17.88 (KowWin est)
Log Kaw used: 2.289 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.591
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0544
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2652 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5552 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2185
Biowin6 (MITI Non-Linear Model): 0.0005
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2555
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): 3.8E-010 Pa (2.85E-012 mm Hg)
Log Koa (Koawin est ): 15.591
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.89E+003
Octanol/air (Koa) model: 957
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 147.9340 E-12 cm3/molecule-sec
Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.868 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):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1E+010 L/kg (MCI method)
Log Koc: 11.267 (MCI method)
Koc : 3.853E+010 L/kg (Kow method)
Log Koc: 10.586 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 4.9815 days (HL = 9.582e+004 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.8987)
log Kow used: 17.88 (estimated)
Volatilization from Water:
Henry LC: 4.76 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.667 hours
Half-Life from Model Lake : 248.3 hours (10.34 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 0.0116 1.18 1000
Water 6.26 4.32e+003 1000
Soil 93.7 8.64e+003 1000
Sediment 0.000214 3.89e+004 0
Persistence Time: 4.62e+003 hr