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CAS Number: 1617-37-4
SMILES : O=C(C(=CCC)C)O
CHEM : 2-Pentenoic acid, 2-methyl-, (Z)-
MOL FOR: C6 H10 O2
MOL WT : 114.15
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 208.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.178 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 23.7 (Mean VP of Antoine & Grain methods)
MP (exp database): 24.4 deg C
BP (exp database): 214 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6330
log Kow used: 1.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7287 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 : 9.42E-007 atm-m3/mole (9.54E-002 Pa-m3/mole)
Group Method: 1.23E-006 atm-m3/mole (1.24E-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: 4.224E-006 atm-m3/mole (4.280E-001 Pa-m3/mole)
VP: 0.178 mm Hg (source: MPBPVP)
WS: 6.33E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.89 (KowWin est)
Log Kaw used: -4.414 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.304
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7659
Biowin2 (Non-Linear Model) : 0.8840
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3115 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0686 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6101
Biowin6 (MITI Non-Linear Model): 0.7031
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8162
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): 22 Pa (0.165 mm Hg)
Log Koa (Koawin est ): 6.304
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.36E-007
Octanol/air (Koa) model: 4.94E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.93E-006
Mackay model : 1.09E-005
Octanol/air (Koa) model: 3.95E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.1723 E-12 cm3/molecule-sec
Half-Life = 0.332 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.990 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):
7.92E-006 (Junge-Pankow, Mackay avg)
3.95E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.829 L/kg (MCI method)
Log Koc: 0.894 (MCI method)
Koc : 15.89 L/kg (Kow method)
Log Koc: 1.201 (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) = -0.2546 days (HL = 0.5564 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.936 (BCF = 8.622)
Log BAF Arnot-Gobas method (upper trophic) = 0.936 (BAF = 8.622)
log Kow used: 1.89 (estimated)
Volatilization from Water:
Henry LC: 1.23E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 509.7 hours (21.24 days)
Half-Life from Model Lake : 5649 hours (235.4 days)
Removal In Wastewater Treatment:
Total removal: 2.22 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.06 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.505 2.54 1000
Water 38.9 208 1000
Soil 60.6 416 1000
Sediment 0.0787 1.87e+003 0
Persistence Time: 243 hr