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CAS Number: 41014-93-1

SMILES : OC(CCC)C(=O)O

CHEM :

MOL FOR: C5 H10 O3

MOL WT : 118.13

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 0.33

Log Kow (Exper. database match) = 0.45

Exper. Ref: SANGSTER (1993)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 241.83 (Adapted Stein & Brown method)

Melting Pt (deg C): 44.82 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00435 (Modified Grain method)

VP (Pa, 25 deg C) : 0.58 (Modified Grain method)

MP (exp database): 34 deg C

Subcooled liquid VP: 0.00524 mm Hg (25 deg C, Mod-Grain method)

: 0.699 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 3.381e+005

log Kow used: 0.45 (expkow database)

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: 2.000E-009 atm-m3/mole (2.026E-004 Pa-m3/mole)

VP: 0.00435 mm Hg (source: MPBPVP)

WS: 3.38E+005 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 0.45 (exp database)

Log Kaw used: -5.087 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.537

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) : 0.7516

Biowin6 (MITI Non-Linear Model): 0.8842

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9622

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): 0.699 Pa (0.00524 mm Hg)

Log Koa (Koawin est ): 5.537

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 4.29E-006

Octanol/air (Koa) model: 8.45E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000155

Mackay model : 0.000343

Octanol/air (Koa) model: 6.76E-006

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.6529 E-12 cm3/molecule-sec

Half-Life = 1.108 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.297 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000249 (Junge-Pankow, Mackay avg)

6.76E-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 : 0.9844 L/kg (Kow method)

Log Koc: -0.007 (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) = -1.2807 days (HL = 0.0524 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.040 (BCF = 1.095)

Log BAF Arnot-Gobas method (upper trophic) = 0.040 (BAF = 1.095)

log Kow used: 0.45 (expkow database)

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: 1.77 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

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