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CAS Num: 001984-06-1
SMILES : [Na]OC(=O)CCCCCCC
CHEM : OCTANOIC ACID, SODIUM SALT
MOL FOR: C8 H15 O2 Na1
MOL WT : 166.20
------------------------------ 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) = -0.78
Log Kow (Exper. database match) = -1.38
Exper. Ref: MOSCHNER,KF & CECE,A (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 461.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 187.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.88E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 6.51E-007 (Modified Grain method)
Subcooled liquid VP: 2.48E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.3E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.666e+005
log Kow used: -1.38 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 317.84 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.01E-006 atm-m3/mole (3.05E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.104E-015 atm-m3/mole (1.119E-010 Pa-m3/mole)
VP: 4.88E-009 mm Hg (source: MPBPVP)
WS: 9.67E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.38 (exp database)
Log Kaw used: -3.910 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.530
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8600
Biowin2 (Non-Linear Model) : 0.9692
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5434 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2943 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7612
Biowin6 (MITI Non-Linear Model): 0.8903
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7815
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): 3.31E-005 Pa (2.48E-007 mm Hg)
Log Koa (Koawin est ): 2.530
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0907
Octanol/air (Koa) model: 8.32E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.766
Mackay model : 0.879
Octanol/air (Koa) model: 6.65E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.3244 E-12 cm3/molecule-sec
Half-Life = 1.460 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.524 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.823 (Junge-Pankow, Mackay avg)
6.65E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.94 L/kg (MCI method)
Log Koc: 1.462 (MCI method)
Koc : 0.2468 L/kg (Kow method)
Log Koc: -0.608 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6015 days (HL = 0.2503 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.739 (BCF = 54.85)
Log BAF Arnot-Gobas method (upper trophic) = 1.739 (BAF = 54.85)
log Kow used: 3.05 (expkow database)
Volatilization from Water:
Henry LC: 3.01E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 252.1 hours (10.5 days)
Half-Life from Model Lake : 2858 hours (119.1 days)
Removal In Wastewater Treatment:
Total removal: 2.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.88 35 1000
Water 27.5 208 1000
Soil 70.5 416 1000
Sediment 0.0767 1.87e+003 0
Persistence Time: 342 hr