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CAS Num: 000503-74-2

SMILES : O=C(O)CC(C)C

CHEM : Butanoic acid, 3-methyl-

MOL FOR: C5 H10 O2

MOL WT : 102.13

------------------------------ 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) = 1.49

Log Kow (Exper. database match) = 1.16

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 175.25 (Adapted Stein & Brown method)

Melting Pt (deg C): 3.61 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.14 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 152 (Mean VP of Antoine & Grain methods)

MP (exp database): -29.3 deg C

BP (exp database): 176.5 deg C

VP (exp database): 4.40E-01 mm Hg (5.87E+001 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 2.924e+004

log Kow used: 1.16 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 4.07e+004 mg/L (20 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 53838 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 : 1.28E-006 atm-m3/mole (1.30E-001 Pa-m3/mole)

Group Method: 9.96E-007 atm-m3/mole (1.01E-001 Pa-m3/mole)

Exper Database: 8.33E-07 atm-m3/mole (8.44E-002 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 5.239E-006 atm-m3/mole (5.309E-001 Pa-m3/mole)

VP: 1.14 mm Hg (source: MPBPVP)

WS: 2.92E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.16 (exp database)

Log Kaw used: -4.468 (exp database)

Log Koa (KOAWIN v1.10 estimate): 5.628

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7716

Biowin2 (Non-Linear Model) : 0.9004

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3381 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0860 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5890

Biowin6 (MITI Non-Linear Model): 0.7466

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7239

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): 58.7 Pa (0.44 mm Hg)

Log Koa (Koawin est ): 5.628

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

Mackay model : 5.11E-008

Octanol/air (Koa) model: 1.04E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.85E-006

Mackay model : 4.09E-006

Octanol/air (Koa) model: 8.34E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 4.1024 E-12 cm3/molecule-sec

Half-Life = 2.607 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 31.287 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.97E-006 (Junge-Pankow, Mackay avg)

8.34E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.022 L/kg (MCI method)

Log Koc: 0.604 (MCI method)

Koc : 6.271 L/kg (Kow method)

Log Koc: 0.797 (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 v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7390 days (HL = 0.1824 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.348 (BCF = 2.229)

Log BAF Arnot-Gobas method (upper trophic) = 0.348 (BAF = 2.229)

log Kow used: 1.16 (expkow database)

Volatilization from Water:

Henry LC: 8.33E-007 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 711.3 hours (29.64 days)

Half-Life from Model Lake : 7845 hours (326.9 days)

Removal In Wastewater Treatment:

Total removal: 1.95 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.81 percent

Total to Air: 0.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 5.27 62.6 1000

Water 37.6 208 1000

Soil 57.1 416 1000

Sediment 0.0708 1.87e+003 0

Persistence Time: 271 hr

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