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CAS Num: 001561-11-1
SMILES : O=C(O)CCC(CC)C
CHEM : Hexanoic acid, 4-methyl-
MOL FOR: C7 H14 O2
MOL WT : 130.19
------------------------------ 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) = 2.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 215.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 26.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.148 (Modified Grain method)
VP (Pa, 25 deg C) : 19.8 (Modified Grain method)
Subcooled liquid VP: 0.153 mm Hg (25 deg C, Mod-Grain method)
: 20.4 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1776
log Kow used: 2.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5786.9 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 : 2.26E-006 atm-m3/mole (2.29E-001 Pa-m3/mole)
Group Method: 1.99E-006 atm-m3/mole (2.01E-001 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: 1.428E-005 atm-m3/mole (1.446E+000 Pa-m3/mole)
VP: 0.148 mm Hg (source: MPBPVP)
WS: 1.78E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.47 (KowWin est)
Log Kaw used: -4.034 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.504
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7583
Biowin2 (Non-Linear Model) : 0.8585
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2761 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0455 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6044
Biowin6 (MITI Non-Linear Model): 0.7557
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7758
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): 20.4 Pa (0.153 mm Hg)
Log Koa (Koawin est ): 6.504
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.47E-007
Octanol/air (Koa) model: 7.83E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.31E-006
Mackay model : 1.18E-005
Octanol/air (Koa) model: 6.27E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.2131 E-12 cm3/molecule-sec
Half-Life = 1.483 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.794 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.54E-006 (Junge-Pankow, Mackay avg)
6.27E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 13.98 L/kg (MCI method)
Log Koc: 1.146 (MCI method)
Koc : 33.26 L/kg (Kow method)
Log Koc: 1.522 (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) = -0.3603 days (HL = 0.4362 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.424 (BCF = 26.55)
Log BAF Arnot-Gobas method (upper trophic) = 1.424 (BAF = 26.55)
log Kow used: 2.47 (estimated)
Volatilization from Water:
Henry LC: 1.99E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 336.9 hours (14.04 days)
Half-Life from Model Lake : 3771 hours (157.1 days)
Removal In Wastewater Treatment:
Total removal: 3.12 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.91 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.2 35.6 1000
Water 34.9 208 1000
Soil 60.8 416 1000
Sediment 0.0786 1.87e+003 0
Persistence Time: 266 hr