SMILES : O=C(O)C(=CCCC)C
CHEM : 2-Hexenoic acid, 2-methyl-
CAS NUM: 028897-58-7
MOL FOR: C7 H12 O2
MOL WT : 128.17
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
Subcooled liquid VP: 0.0836 mm Hg (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 v0.99h):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.25E-006 atm-m3/mole
Group Method: 1.73E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 6.181E-006 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 12.45
Log Koc: 1.095
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
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: 578 hours (24.08 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 0.433 2.5 1000
Water 29.9 208 1000
Soil 69.5 416 1000
Sediment 0.149 1.87e+003 0
Persistence Time: 271 hr