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CAS Num: 028897-58-7
SMILES : O=C(O)C(=CCCC)C
CHEM : 2-Hexenoic acid, 2-methyl-
MOL FOR: C7 H12 O2
MOL WT : 128.17
------------------------------ 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) = 2.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 227.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0784 (Modified Grain method)
VP (Pa, 25 deg C) : 10.5 (Modified Grain method)
Subcooled liquid VP: 0.0836 mm Hg (25 deg C, Mod-Grain method)
: 11.1 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2139
log Kow used: 2.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2376.1 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 : 1.25E-006 atm-m3/mole (1.27E-001 Pa-m3/mole)
Group Method: 1.73E-006 atm-m3/mole (1.75E-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: 6.181E-006 atm-m3/mole (6.263E-001 Pa-m3/mole)
VP: 0.0784 mm Hg (source: MPBPVP)
WS: 2.14E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.38 (KowWin est)
Log Kaw used: -4.292 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.672
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8676
Biowin2 (Non-Linear Model) : 0.9753
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5789 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3175 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6178
Biowin6 (MITI Non-Linear Model): 0.7082
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5244
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): 11.1 Pa (0.0836 mm Hg)
Log Koa (Koawin est ): 6.672
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.69E-007
Octanol/air (Koa) model: 1.15E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.72E-006
Mackay model : 2.15E-005
Octanol/air (Koa) model: 9.23E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.5359 E-12 cm3/molecule-sec
Half-Life = 0.319 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.827 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
1.56E-005 (Junge-Pankow, Mackay avg)
9.23E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.27 L/kg (MCI method)
Log Koc: 1.154 (MCI method)
Koc : 29.66 L/kg (Kow method)
Log Koc: 1.472 (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) = -0.0813 days (HL = 0.8292 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.386 (BCF = 24.33)
Log BAF Arnot-Gobas method (upper trophic) = 1.386 (BAF = 24.33)
log Kow used: 2.38 (estimated)
Volatilization from Water:
Henry LC: 1.73E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 384.3 hours (16.01 days)
Half-Life from Model Lake : 4287 hours (178.6 days)
Removal In Wastewater Treatment:
Total removal: 2.89 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.70 percent
Total to Air: 0.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.485 2.5 1000
Water 36.5 208 1000
Soil 62.9 416 1000
Sediment 0.0826 1.87e+003 0
Persistence Time: 249 hr