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CAS Number: 59231-37-7
SMILES : O=C(CC(CC(C)(C)C)C)OCCCCCCCCCCC(C)C
CHEM : Hexanoic acid, 3,5,5-trimethyl-, isotridecyl ester
MOL FOR: C22 H44 O2
MOL WT : 340.60
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 9.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 358.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 87.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.12E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00282 (Modified Grain method)
Subcooled liquid VP: 8.42E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0112 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.052e-005
log Kow used: 9.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00022436 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.82E-002 atm-m3/mole (3.87E+003 Pa-m3/mole)
Group Method: 1.38E-001 atm-m3/mole (1.39E+004 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: 1.570E-001 atm-m3/mole (1.591E+004 Pa-m3/mole)
VP: 2.12E-005 mm Hg (source: MPBPVP)
WS: 6.05E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.45 (KowWin est)
Log Kaw used: 0.194 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.256
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5756
Biowin2 (Non-Linear Model) : 0.6291
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3746 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4319 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6043
Biowin6 (MITI Non-Linear Model): 0.6478
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1765
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): 0.0112 Pa (8.42E-005 mm Hg)
Log Koa (Koawin est ): 9.256
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000267
Octanol/air (Koa) model: 0.000443
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00956
Mackay model : 0.0209
Octanol/air (Koa) model: 0.0342
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.6496 E-12 cm3/molecule-sec
Half-Life = 0.472 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.667 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0152 (Junge-Pankow, Mackay avg)
0.0342 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.392E+005 L/kg (MCI method)
Log Koc: 5.144 (MCI method)
Koc : 1.221E+006 L/kg (Kow method)
Log Koc: 6.087 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.369E-003 L/mol-sec
Kb Half-Life at pH 8: 3.448 years
Kb Half-Life at pH 7: 34.482 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.329 (BCF = 213.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8121 days (HL = 6.488 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.735 (BCF = 5.438)
Log BAF Arnot-Gobas method (upper trophic) = 2.521 (BAF = 332)
log Kow used: 9.45 (estimated)
Volatilization from Water:
Henry LC: 0.138 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.891 hours
Half-Life from Model Lake : 175.4 hours (7.307 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.23 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.759 11.3 1000
Water 23 900 1000
Soil 74.9 1.8e+003 1000
Sediment 1.34 8.1e+003 0
Persistence Time: 808 hr