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CAS Number: 4026-18-0
SMILES : OC(=O)C(O)C(C)C
CHEM : 2-hydroxy-3-methylbutanoic acid
MOL FOR: C5 H10 O3
MOL WT : 118.13
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 0.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 230.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 35.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00826 (Modified Grain method)
VP (Pa, 25 deg C) : 1.1 (Modified Grain method)
Subcooled liquid VP: 0.0103 mm Hg (25 deg C, Mod-Grain method)
: 1.37 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.916e+005
log Kow used: 0.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 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 : 2.00E-007 atm-m3/mole (2.03E-002 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: 2.612E-009 atm-m3/mole (2.646E-004 Pa-m3/mole)
VP: 0.00826 mm Hg (source: MPBPVP)
WS: 4.92E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.26 (KowWin est)
Log Kaw used: -5.087 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.347
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9227
Biowin2 (Non-Linear Model) : 0.9566
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4627 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1923 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6025
Biowin6 (MITI Non-Linear Model): 0.7490
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6648
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): 1.37 Pa (0.0103 mm Hg)
Log Koa (Koawin est ): 5.347
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E-006
Octanol/air (Koa) model: 5.46E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.89E-005
Mackay model : 0.000175
Octanol/air (Koa) model: 4.37E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.6445 E-12 cm3/molecule-sec
Half-Life = 1.109 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.308 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000127 (Junge-Pankow, Mackay avg)
4.37E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 0.7729 L/kg (Kow method)
Log Koc: -0.112 (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) = -1.3337 days (HL = 0.04638 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.008 (BCF = 1.019)
Log BAF Arnot-Gobas method (upper trophic) = 0.008 (BAF = 1.019)
log Kow used: 0.26 (estimated)
Volatilization from Water:
Henry LC: 2E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3183 hours (132.6 days)
Half-Life from Model Lake : 3.481E+004 hours (1451 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.55 26.6 1000
Water 39 208 1000
Soil 58.4 416 1000
Sediment 0.0689 1.87e+003 0
Persistence Time: 279 hr