SMILES : CC(C)CCCC(=O)(O)
CHEM : 5-Methylhexanoic acid
CAS NUM: 000628-46-6
MOL FOR: C7 H14 O2
MOL WT : 130.19
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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): 0.161 (Mean VP of Antoine & Grain methods)
MP (exp database): <-25 deg C
BP (exp database): 216 deg C
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 v0.99h):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.26E-006 atm-m3/mole
Group Method: 1.99E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.553E-005 atm-m3/mole
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): 19.9 Pa (0.149 mm Hg)
Log Koa (Koawin est ): 6.504
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.51E-007
Octanol/air (Koa) model: 7.83E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.45E-006
Mackay model : 1.21E-005
Octanol/air (Koa) model: 6.27E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.9285 E-12 cm3/molecule-sec
Half-Life = 1.544 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.525 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 8.77E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 11.65
Log Koc: 1.066
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
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: 506.9 hours (21.12 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 3.82 37.1 1000
Water 28.1 208 1000
Soil 67.9 416 1000
Sediment 0.159 1.87e+003 0
Persistence Time: 290 hr