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CAS Number: 7726-03-6
SMILES : C12(C)C3CCC4(C)C(C(C)CCCC(C)C)CCC4C3CC=C1CC(OC(=O)CCCC)CC2
CHEM :
MOL FOR: C32 H54 O2
MOL WT : 470.79
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 11.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 477.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 190.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.9E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.53E-007 (Modified Grain method)
Subcooled liquid VP: 1.03E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.37E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.897e-007
log Kow used: 11.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.8401e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.55E-002 atm-m3/mole (2.58E+003 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: 4.063E-003 atm-m3/mole (4.117E+002 Pa-m3/mole)
VP: 1.9E-009 mm Hg (source: MPBPVP)
WS: 2.9E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.22 (KowWin est)
Log Kaw used: 0.018 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.202
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4382
Biowin2 (Non-Linear Model) : 0.2315
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1731 (months )
Biowin4 (Primary Survey Model) : 3.3597 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2144
Biowin6 (MITI Non-Linear Model): 0.0171
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4678
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): 1.37E-005 Pa (1.03E-007 mm Hg)
Log Koa (Koawin est ): 11.202
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.218
Octanol/air (Koa) model: 0.0391
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.888
Mackay model : 0.946
Octanol/air (Koa) model: 0.758
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 126.6777 E-12 cm3/molecule-sec
Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.013 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):
0.917 (Junge-Pankow, Mackay avg)
0.758 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.5E+007 L/kg (MCI method)
Log Koc: 7.740 (MCI method)
Koc : 1.163E+007 L/kg (Kow method)
Log Koc: 7.066 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.249E-002 L/mol-sec
Kb Half-Life at pH 8: 246.878 days
Kb Half-Life at pH 7: 6.759 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.058 (BCF = 114.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.4079 days (HL = 255.8 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.451 (BCF = 2.824)
Log BAF Arnot-Gobas method (upper trophic) = 3.843 (BAF = 6973)
log Kow used: 11.22 (estimated)
Volatilization from Water:
Henry LC: 0.0255 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.264 hours
Half-Life from Model Lake : 206.6 hours (8.61 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 0.0331 1.31 1000
Water 12.4 1.44e+003 1000
Soil 81.1 2.88e+003 1000
Sediment 6.51 1.3e+004 0
Persistence Time: 1.78e+003 hr