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CAS Number: 52006-45-8
SMILES : O=C(OCCCCCCCCCCCCCC(C)C)CCCCCCCCCCCCCCC(C)C
CHEM : Isooctadecanoic acid, isohexadecyl ester
MOL FOR: C34 H68 O2
MOL WT : 508.92
------------------------------ 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) = 15.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 509.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 197.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.45E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.26E-008 (Modified Grain method)
Subcooled liquid VP: 1.62E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.16E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.011e-011
log Kow used: 15.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.0892e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.14E+000 atm-m3/mole (1.16E+005 Pa-m3/mole)
Group Method: 7.22E+000 atm-m3/mole (7.31E+005 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.090E+000 atm-m3/mole (4.144E+005 Pa-m3/mole)
VP: 2.45E-010 mm Hg (source: MPBPVP)
WS: 4.01E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 15.45 (KowWin est)
Log Kaw used: 1.668 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.782
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6794
Biowin2 (Non-Linear Model) : 0.4654
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2147 (months )
Biowin4 (Primary Survey Model) : 3.3424 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7764
Biowin6 (MITI Non-Linear Model): 0.8525
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0597
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): 2.16E-006 Pa (1.62E-008 mm Hg)
Log Koa (Koawin est ): 13.782
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.39
Octanol/air (Koa) model: 14.9
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.98
Mackay model : 0.991
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.9620 E-12 cm3/molecule-sec
Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.988 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.986 (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 : 2.728E+008 L/kg (MCI method)
Log Koc: 8.436 (MCI method)
Koc : 2.543E+009 L/kg (Kow method)
Log Koc: 9.405 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.077E-002 L/mol-sec
Kb Half-Life at pH 8: 2.040 years
Kb Half-Life at pH 7: 20.398 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) = 2.3969 days (HL = 249.4 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = 0.111 (BAF = 1.291)
log Kow used: 15.45 (estimated)
Volatilization from Water:
Henry LC: 7.22 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.302 hours
Half-Life from Model Lake : 214.3 hours (8.928 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 0.12 5.98 1000
Water 12.6 1.44e+003 1000
Soil 87.3 2.88e+003 1000
Sediment 0.00195 1.3e+004 0
Persistence Time: 1.83e+003 hr