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CAS Num: 000110-34-9
SMILES : O=C(OCC(C)C)CCCCCCCCCCCCCCC
CHEM : Hexadecanoic acid, 2-methylpropyl ester
MOL FOR: C20 H40 O2
MOL WT : 312.54
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 8.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 353.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 81.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.16E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00422 (Modified Grain method)
Subcooled liquid VP: 0.000108 mm Hg (25 deg C, Mod-Grain method)
: 0.0145 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0004265
log Kow used: 8.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0005919 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.17E-002 atm-m3/mole (2.20E+003 Pa-m3/mole)
Group Method: 4.77E-002 atm-m3/mole (4.83E+003 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: 3.047E-002 atm-m3/mole (3.087E+003 Pa-m3/mole)
VP: 3.16E-005 mm Hg (source: MPBPVP)
WS: 0.000427 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.65 (KowWin est)
Log Kaw used: -0.052 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.702
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8814
Biowin2 (Non-Linear Model) : 0.9889
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9470 (weeks )
Biowin4 (Primary Survey Model) : 3.8948 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8179
Biowin6 (MITI Non-Linear Model): 0.9129
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6755
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0144 Pa (0.000108 mm Hg)
Log Koa (Koawin est ): 8.702
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000208
Octanol/air (Koa) model: 0.000124
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00747
Mackay model : 0.0164
Octanol/air (Koa) model: 0.00979
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.1877 E-12 cm3/molecule-sec
Half-Life = 0.461 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.535 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0119 (Junge-Pankow, Mackay avg)
0.00979 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.277E+004 L/kg (MCI method)
Log Koc: 4.862 (MCI method)
Koc : 4.406E+005 L/kg (Kow method)
Log Koc: 5.644 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.553E-002 L/mol-sec
Kb Half-Life at pH 8: 1.414 years
Kb Half-Life at pH 7: 14.145 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.720 (BCF = 524.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4999 days (HL = 3.162 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.169 (BCF = 14.75)
Log BAF Arnot-Gobas method (upper trophic) = 2.423 (BAF = 264.6)
log Kow used: 8.65 (estimated)
Volatilization from Water:
Henry LC: 0.0477 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.826 hours
Half-Life from Model Lake : 168.2 hours (7.006 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.19 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.2 11.1 1000
Water 25.1 360 1000
Soil 71.4 720 1000
Sediment 2.31 3.24e+003 0
Persistence Time: 436 hr