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CAS Num: 019329-89-6
SMILES : O=C(OCCC(C)C)C(O)C
CHEM : Propanoic acid, 2-hydroxy-, 3-methylbutyl ester
MOL FOR: C8 H16 O3
MOL WT : 160.21
------------------------------ 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) = 1.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 214.87 (Adapted Stein & Brown method)
Melting Pt (deg C): -4.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0638 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.51 (Mean VP of Antoine & Grain methods)
BP (exp database): 202.4 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.019e+004
log Kow used: 1.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 34357 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.13E-004 atm-m3/mole (1.14E+001 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: 6.661E-007 atm-m3/mole (6.750E-002 Pa-m3/mole)
VP: 0.0638 mm Hg (source: MPBPVP)
WS: 2.02E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.22 (KowWin est)
Log Kaw used: -2.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.555
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0042
Biowin2 (Non-Linear Model) : 0.9974
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1453 (weeks )
Biowin4 (Primary Survey Model) : 3.9750 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7391
Biowin6 (MITI Non-Linear Model): 0.8878
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6223
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): 7.65 Pa (0.0574 mm Hg)
Log Koa (Koawin est ): 3.555
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.92E-007
Octanol/air (Koa) model: 8.81E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.42E-005
Mackay model : 3.14E-005
Octanol/air (Koa) model: 7.05E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.3841 E-12 cm3/molecule-sec
Half-Life = 1.276 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.309 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.28E-005 (Junge-Pankow, Mackay avg)
7.05E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 13.27 L/kg (Kow method)
Log Koc: 1.123 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.482E-001 L/mol-sec
Kb Half-Life at pH 8: 8.460 days
Kb Half-Life at pH 7: 84.602 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.470 (BCF = 2.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9948 days (HL = 0.01012 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.130 (BCF = 1.348)
Log BAF Arnot-Gobas method (upper trophic) = 0.130 (BAF = 1.348)
log Kow used: 1.22 (estimated)
Volatilization from Water:
Henry LC: 0.000113 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.85 hours
Half-Life from Model Lake : 191.8 hours (7.99 days)
Removal In Wastewater Treatment:
Total removal: 7.26 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.74 percent
Total to Air: 5.44 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.27 30.6 1000
Water 40.8 360 1000
Soil 52.9 720 1000
Sediment 0.0918 3.24e+003 0
Persistence Time: 267 hr