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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