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CAS Num: 000088-09-5
SMILES : O=C(O)C(CC)CC
CHEM : Butanoic acid, 2-ethyl-
MOL FOR: C6 H12 O2
MOL WT : 116.16
------------------------------ 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) = 1.98
Log Kow (Exper. database match) = 1.68
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 195.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.486 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 64.8 (Mean VP of Antoine & Grain methods)
MP (exp database): -31.8 deg C
BP (exp database): 194 deg C
VP (exp database): 1.88E-01 mm Hg (2.51E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9456
log Kow used: 1.68 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.8e+004 mg/L (20 deg C)
Exper. Ref: RIEMENSCHNEIDER,W (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17781 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 : 1.70E-006 atm-m3/mole (1.72E-001 Pa-m3/mole)
Group Method: 1.81E-006 atm-m3/mole (1.84E-001 Pa-m3/mole)
Exper Database: 1.60E-06 atm-m3/mole (1.62E-001 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: 7.855E-006 atm-m3/mole (7.960E-001 Pa-m3/mole)
VP: 0.486 mm Hg (source: MPBPVP)
WS: 9.46E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.68 (exp database)
Log Kaw used: -4.184 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.864
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7649
Biowin2 (Non-Linear Model) : 0.8810
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3071 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0657 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5967
Biowin6 (MITI Non-Linear Model): 0.7512
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7498
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): 25.1 Pa (0.188 mm Hg)
Log Koa (Koawin est ): 5.864
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.2E-007
Octanol/air (Koa) model: 1.79E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.32E-006
Mackay model : 9.57E-006
Octanol/air (Koa) model: 1.44E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.3535 E-12 cm3/molecule-sec
Half-Life = 1.998 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.975 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.95E-006 (Junge-Pankow, Mackay avg)
1.44E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.194 L/kg (MCI method)
Log Koc: 0.914 (MCI method)
Koc : 12.16 L/kg (Kow method)
Log Koc: 1.085 (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) = -0.5910 days (HL = 0.2565 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.730 (BCF = 5.367)
Log BAF Arnot-Gobas method (upper trophic) = 0.730 (BAF = 5.367)
log Kow used: 1.68 (expkow database)
Volatilization from Water:
Henry LC: 1.6E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 395.5 hours (16.48 days)
Half-Life from Model Lake : 4405 hours (183.5 days)
Removal In Wastewater Treatment:
Total removal: 2.13 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.94 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.99 48 1000
Water 36.4 208 1000
Soil 58.5 416 1000
Sediment 0.0743 1.87e+003 0
Persistence Time: 265 hr