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CAS Number: 2724-57-4
SMILES : CC(C)CCCCCCCCCCC(=O)O
CHEM :
MOL FOR: C14 H28 O2
MOL WT : 228.38
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 5.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 327.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 91.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000101 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0134 (Modified Grain method)
Subcooled liquid VP: 0.000443 mm Hg (25 deg C, Mod-Grain method)
: 0.0591 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.6965
log Kow used: 5.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.7677 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.64E-005 atm-m3/mole (1.66E+000 Pa-m3/mole)
Group Method: 2.23E-005 atm-m3/mole (2.26E+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: 4.358E-005 atm-m3/mole (4.415E+000 Pa-m3/mole)
VP: 0.000101 mm Hg (source: MPBPVP)
WS: 0.697 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.91 (KowWin est)
Log Kaw used: -3.174 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.084
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7115
Biowin2 (Non-Linear Model) : 0.6008
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0591 (weeks )
Biowin4 (Primary Survey Model) : 3.9038 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6582
Biowin6 (MITI Non-Linear Model): 0.7861
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9578
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): 0.0591 Pa (0.000443 mm Hg)
Log Koa (Koawin est ): 9.084
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.08E-005
Octanol/air (Koa) model: 0.000298
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00183
Mackay model : 0.00405
Octanol/air (Koa) model: 0.0233
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.8198 E-12 cm3/molecule-sec
Half-Life = 0.636 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.631 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00294 (Junge-Pankow, Mackay avg)
0.0233 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 891.9 L/kg (MCI method)
Log Koc: 2.950 (MCI method)
Koc : 2659 L/kg (Kow method)
Log Koc: 3.425 (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 v3.01):
Log BCF from regression-based method = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6138 days (HL = 4.109 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.145 (BCF = 1397)
Log BAF Arnot-Gobas method (upper trophic) = 3.358 (BAF = 2279)
log Kow used: 5.91 (estimated)
Volatilization from Water:
Henry LC: 2.23E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 41.22 hours (1.717 days)
Half-Life from Model Lake : 576.4 hours (24.02 days)
Removal In Wastewater Treatment:
Total removal: 91.73 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 90.94 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.39 15.3 1000
Water 23.6 360 1000
Soil 74.2 720 1000
Sediment 0.728 3.24e+003 0
Persistence Time: 459 hr