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CAS Num: 000498-36-2
SMILES : O=C(O)C(O)CC(C)C
CHEM : Pentanoic acid, 2-hydroxy-4-methyl-
MOL FOR: C6 H12 O3
MOL WT : 132.16
------------------------------ 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) = 0.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 248.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00217 (Modified Grain method)
VP (Pa, 25 deg C) : 0.289 (Modified Grain method)
Subcooled liquid VP: 0.00339 mm Hg (25 deg C, Mod-Grain method)
: 0.452 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.655e+005
log Kow used: 0.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.2364e+005 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 : 2.65E-007 atm-m3/mole (2.69E-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: 2.280E-009 atm-m3/mole (2.310E-004 Pa-m3/mole)
VP: 0.00217 mm Hg (source: MPBPVP)
WS: 1.66E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.75 (KowWin est)
Log Kaw used: -4.965 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.715
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9160
Biowin2 (Non-Linear Model) : 0.9475
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4317 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1721 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6102
Biowin6 (MITI Non-Linear Model): 0.7536
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6908
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): 0.452 Pa (0.00339 mm Hg)
Log Koa (Koawin est ): 5.715
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.64E-006
Octanol/air (Koa) model: 1.27E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00024
Mackay model : 0.000531
Octanol/air (Koa) model: 1.02E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.0576 E-12 cm3/molecule-sec
Half-Life = 0.967 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.608 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000385 (Junge-Pankow, Mackay avg)
1.02E-005 (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 : 1.443 L/kg (Kow method)
Log Koc: 0.159 (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) = -1.1945 days (HL = 0.06389 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.120 (BCF = 1.319)
Log BAF Arnot-Gobas method (upper trophic) = 0.120 (BAF = 1.319)
log Kow used: 0.75 (estimated)
Volatilization from Water:
Henry LC: 2.65E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2541 hours (105.9 days)
Half-Life from Model Lake : 2.782E+004 hours (1159 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.62 23.2 1000
Water 39.8 208 1000
Soil 57.5 416 1000
Sediment 0.0703 1.87e+003 0
Persistence Time: 268 hr