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CAS Number: 193690-84-5
SMILES : CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=CCC5(C(CC4(C3(CCC2C1(C)C)C)C
)O)C)C)C)C
CHEM :
MOL FOR: C46 H80 O3
MOL WT : 681.15
------------------------------ 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) = 15.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 665.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 289.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.37E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 1.82E-016 (Modified Grain method)
Subcooled liquid VP: 1.2E-015 mm Hg (25 deg C, Mod-Grain method)
: 1.6E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.814e-012
log Kow used: 15.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.8115e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.17E-005 atm-m3/mole (2.20E+000 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: 1.393E-007 atm-m3/mole (1.412E-002 Pa-m3/mole)
VP: 1.37E-018 mm Hg (source: MPBPVP)
WS: 8.81E-012 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 15.50 (KowWin est)
Log Kaw used: -3.052 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.552
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0550
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2318 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7253 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4753
Biowin6 (MITI Non-Linear Model): 0.0111
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9579
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): 1.6E-013 Pa (1.2E-015 mm Hg)
Log Koa (Koawin est ): 18.552
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.88E+007
Octanol/air (Koa) model: 8.75E+005
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 = 149.8111 E-12 cm3/molecule-sec
Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.857 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
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: 10.061 (MCI method)
Koc : 1.051E+009 L/kg (Kow method)
Log Koc: 9.022 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.104E-003 L/mol-sec
Kb Half-Life at pH 8: 3.092 years
Kb Half-Life at pH 7: 30.917 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) = 4.2114 days (HL = 1.627e+004 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)
Log BAF Arnot-Gobas method (upper trophic) = 0.347 (BAF = 2.224)
log Kow used: 15.50 (estimated)
Volatilization from Water:
Henry LC: 2.17E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 73.08 hours (3.045 days)
Half-Life from Model Lake : 1016 hours (42.34 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 0.00483 0.466 1000
Water 6.38 4.32e+003 1000
Soil 93.6 8.64e+003 1000
Sediment 0.0523 3.89e+004 0
Persistence Time: 4.51e+003 hr