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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

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