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CAS Num: 000124-07-2
SMILES : O=C(O)CCCCCCC
CHEM : Octanoic acid
MOL FOR: C8 H16 O2
MOL WT : 144.22
------------------------------ 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) = 3.03
Log Kow (Exper. database match) = 3.05
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 245.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 48.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0488 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.51 (Mean VP of Antoine & Grain methods)
MP (exp database): 16.3 deg C
BP (exp database): 239 deg C
VP (exp database): 3.71E-03 mm Hg (4.95E-001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 495.9
log Kow used: 3.05 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 789 mg/L (30 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1110.8 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 : 3.00E-006 atm-m3/mole (3.04E-001 Pa-m3/mole)
Group Method: 2.34E-006 atm-m3/mole (2.37E-001 Pa-m3/mole)
Exper Database: 8.92E-07 atm-m3/mole (9.04E-002 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: 1.867E-005 atm-m3/mole (1.892E+000 Pa-m3/mole)
VP: 0.0488 mm Hg (source: MPBPVP)
WS: 496 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.05 (exp database)
Log Kaw used: -4.438 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.488
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): 0.495 Pa (0.00371 mm Hg)
Log Koa (Koawin est ): 7.488
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.06E-006
Octanol/air (Koa) model: 7.55E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000219
Mackay model : 0.000485
Octanol/air (Koa) model: 0.000604
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.3499 E-12 cm3/molecule-sec
Half-Life = 1.281 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.372 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000352 (Junge-Pankow, Mackay avg)
0.000604 (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 : 69.63 L/kg (Kow method)
Log Koc: 1.843 (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) = -0.1648 days (HL = 0.6842 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.922 (BCF = 83.64)
Log BAF Arnot-Gobas method (upper trophic) = 1.922 (BAF = 83.64)
log Kow used: 3.05 (expkow database)
Volatilization from Water:
Henry LC: 8.92E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 789.5 hours (32.89 days)
Half-Life from Model Lake : 8713 hours (363 days)
Removal In Wastewater Treatment:
Total removal: 6.18 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.01 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.39 30.7 1000
Water 31.6 208 1000
Soil 64.9 416 1000
Sediment 0.0881 1.87e+003 0
Persistence Time: 281 hr