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CAS Number: 25354-97-6
SMILES : O=C(O)C(CCCCCCCC)CCCCCC
CHEM : Decanoic acid, 2-hexyl-
MOL FOR: C16 H32 O2
MOL WT : 256.43
------------------------------ 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) = 6.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 351.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 108.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000119 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0159 (Modified Grain method)
MP (exp database): < 25 deg C
BP (exp database): 145 @ 0.02 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.07083
log Kow used: 6.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.16737 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.89E-005 atm-m3/mole (2.93E+000 Pa-m3/mole)
Group Method: 5.73E-005 atm-m3/mole (5.81E+000 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: 5.669E-004 atm-m3/mole (5.744E+001 Pa-m3/mole)
VP: 0.000119 mm Hg (source: MPBPVP)
WS: 0.0708 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.89 (KowWin est)
Log Kaw used: -2.928 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.818
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9150
Biowin2 (Non-Linear Model) : 0.9758
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5938 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4015 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6736
Biowin6 (MITI Non-Linear Model): 0.7942
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3743
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): 0.0159 Pa (0.000119 mm Hg)
Log Koa (Koawin est ): 9.818
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000189
Octanol/air (Koa) model: 0.00161
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00678
Mackay model : 0.0149
Octanol/air (Koa) model: 0.114
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.4840 E-12 cm3/molecule-sec
Half-Life = 0.549 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.588 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0108 (Junge-Pankow, Mackay avg)
0.114 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3311 L/kg (MCI method)
Log Koc: 3.520 (MCI method)
Koc : 9264 L/kg (Kow method)
Log Koc: 3.967 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9603 days (HL = 9.127 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.122 (BCF = 1323)
Log BAF Arnot-Gobas method (upper trophic) = 4.469 (BAF = 2.944e+004)
log Kow used: 6.89 (estimated)
Volatilization from Water:
Henry LC: 5.73E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 18 hours
Half-Life from Model Lake : 330.6 hours (13.77 days)
Removal In Wastewater Treatment:
Total removal: 93.79 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.01 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 2.03 13.2 1000
Water 25.6 208 1000
Soil 71.2 416 1000
Sediment 1.24 1.87e+003 0
Persistence Time: 281 hr