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CAS Num: 000123-95-5
SMILES : O=C(OCCCC)CCCCCCCCCCCCCCCCC
CHEM : Octadecanoic acid, butyl ester
MOL FOR: C22 H44 O2
MOL WT : 340.60
------------------------------ 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) = 9.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 383.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 108.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000186 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0247 (Modified Grain method)
MP (exp database): 27 deg C
BP (exp database): 343 deg C
Subcooled liquid VP: 0.000193 mm Hg (25 deg C, Mod-Grain method)
: 0.0258 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.643e-005
log Kow used: 9.70 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1700 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.2456e-005 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: 7.92E-002 atm-m3/mole (8.02E+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: 2.288E+000 atm-m3/mole (2.318E+005 Pa-m3/mole)
VP: 0.000186 mm Hg (source: MPBPVP)
WS: 3.64E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.70 (KowWin est)
Log Kaw used: 0.194 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.506
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9764
Biowin2 (Non-Linear Model) : 0.9974
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1834 (weeks )
Biowin4 (Primary Survey Model) : 4.1234 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9823
Biowin6 (MITI Non-Linear Model): 0.9657
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7071
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): 0.0257 Pa (0.000193 mm Hg)
Log Koa (Koawin est ): 9.506
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000117
Octanol/air (Koa) model: 0.000787
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00419
Mackay model : 0.00924
Octanol/air (Koa) model: 0.0592
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.0222 E-12 cm3/molecule-sec
Half-Life = 0.411 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.932 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00672 (Junge-Pankow, Mackay avg)
0.0592 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.873E+005 L/kg (MCI method)
Log Koc: 5.458 (MCI method)
Koc : 1.678E+006 L/kg (Kow method)
Log Koc: 6.225 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.417E-002 L/mol-sec
Kb Half-Life at pH 8: 331.881 days
Kb Half-Life at pH 7: 9.086 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.203 (BCF = 159.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8295 days (HL = 6.753 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.545 (BCF = 3.505)
Log BAF Arnot-Gobas method (upper trophic) = 2.314 (BAF = 206.2)
log Kow used: 9.70 (estimated)
Volatilization from Water:
Henry LC: 0.0792 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.897 hours
Half-Life from Model Lake : 175.4 hours (7.31 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.964 9.86 1000
Water 25.1 360 1000
Soil 73.1 720 1000
Sediment 0.845 3.24e+003 0
Persistence Time: 452 hr