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CAS Number: 918-44-5
SMILES : CC(=O)C(C)(C(=O)O)O
CHEM :
MOL FOR: C5 H8 O4
MOL WT : 132.12
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = -0.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 260.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000671 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0895 (Modified Grain method)
Subcooled liquid VP: 0.00161 mm Hg (25 deg C, Mod-Grain method)
: 0.215 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -0.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Ketone alcohols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.63E-011 atm-m3/mole (7.73E-006 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: 1.166E-010 atm-m3/mole (1.182E-005 Pa-m3/mole)
VP: 0.000671 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.84 (KowWin est)
Log Kaw used: -8.506 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.666
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5802
Biowin2 (Non-Linear Model) : 0.4012
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0372 (weeks )
Biowin4 (Primary Survey Model) : 3.8670 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6864
Biowin6 (MITI Non-Linear Model): 0.7535
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1376
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): 0.215 Pa (0.00161 mm Hg)
Log Koa (Koawin est ): 7.666
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.4E-005
Octanol/air (Koa) model: 1.14E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000505
Mackay model : 0.00112
Octanol/air (Koa) model: 0.000909
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.2924 E-12 cm3/molecule-sec
Half-Life = 8.276 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 99.313 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000811 (Junge-Pankow, Mackay avg)
0.000909 (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 : 0.2987 L/kg (Kow method)
Log Koc: -0.525 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7409 days (HL = 0.01816 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.8996)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.8996)
log Kow used: -0.84 (estimated)
Volatilization from Water:
Henry LC: 7.63E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.82E+006 hours (3.675E+005 days)
Half-Life from Model Lake : 9.622E+007 hours (4.009E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00177 199 1000
Water 37.7 360 1000
Soil 62.2 720 1000
Sediment 0.0706 3.24e+003 0
Persistence Time: 587 hr