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CAS Number: 2492-75-3

SMILES : CCCCC(=O)C(=O)O

CHEM :

MOL FOR: C6 H10 O3

MOL WT : 130.14

------------------------------ 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) = 0.23

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

Boiling Pt (deg C): 244.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 50.88 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0207 (Modified Grain method)

VP (Pa, 25 deg C) : 2.76 (Modified Grain method)

Subcooled liquid VP: 0.0358 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.45e+005

log Kow used: 0.23 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 67862 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 5.10E-009 atm-m3/mole (5.17E-004 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: 2.445E-008 atm-m3/mole (2.477E-003 Pa-m3/mole)

VP: 0.0207 mm Hg (source: MPBPVP)

WS: 1.45E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.23 (KowWin est)

Log Kaw used: -6.681 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.911

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8667

Biowin2 (Non-Linear Model) : 0.9746

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.5745 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3146 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6548

Biowin6 (MITI Non-Linear Model): 0.7705

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7035

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): 4.77 Pa (0.0358 mm Hg)

Log Koa (Koawin est ): 6.911

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

Mackay model : 6.28E-007

Octanol/air (Koa) model: 2E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.27E-005

Mackay model : 5.03E-005

Octanol/air (Koa) model: 0.00016

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 7.1781 E-12 cm3/molecule-sec

Half-Life = 1.490 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 17.881 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.65E-005 (Junge-Pankow, Mackay avg)

0.00016 (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 : 1.132 L/kg (Kow method)

Log Koc: 0.054 (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) = -1.0680 days (HL = 0.08551 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.014 (BCF = 1.033)

Log BAF Arnot-Gobas method (upper trophic) = 0.014 (BAF = 1.033)

log Kow used: 0.23 (estimated)

Volatilization from Water:

Henry LC: 5.1E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.31E+005 hours (5457 days)

Half-Life from Model Lake : 1.429E+006 hours (5.953E+004 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 0.172 35.8 1000

Water 33.8 208 1000

Soil 66 416 1000

Sediment 0.0597 1.87e+003 0

Persistence Time: 383 hr

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