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CAS Number: 33698-87-2
SMILES : O=C(O)CC=CC
CHEM : 3-PENTENOIC ACID (Z)
MOL FOR: C5 H8 O2
MOL WT : 100.12
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 1.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 194.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 14.04 (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)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.06e+004
log Kow used: 1.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 69665 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.13E-006 atm-m3/mole (1.14E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.108E-006 atm-m3/mole (3.149E-001 Pa-m3/mole)
VP: 0.486 mm Hg (source: MPBPVP)
WS: 2.06E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.35 (KowWin est)
Log Kaw used: -4.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.685
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8810
Biowin2 (Non-Linear Model) : 0.9833
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6409 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3579 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6577
Biowin6 (MITI Non-Linear Model): 0.7818
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5045
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): 59.1 Pa (0.443 mm Hg)
Log Koa (Koawin est ): 5.685
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.08E-008
Octanol/air (Koa) model: 1.19E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.83E-006
Mackay model : 4.06E-006
Octanol/air (Koa) model: 9.51E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.7565 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 65.3565 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.222 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.964 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.95E-006 (Junge-Pankow, Mackay avg)
9.51E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.782 L/kg (MCI method)
Log Koc: 0.680 (MCI method)
Koc : 7.988 L/kg (Kow method)
Log Koc: 0.902 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4990 days (HL = 0.317 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.485 (BCF = 3.053)
Log BAF Arnot-Gobas method (upper trophic) = 0.485 (BAF = 3.053)
log Kow used: 1.35 (estimated)
Volatilization from Water:
Henry LC: 1.13E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 519.5 hours (21.64 days)
Half-Life from Model Lake : 5751 hours (239.6 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.299 1.43 1000
Water 40.6 208 1000
Soil 59 416 1000
Sediment 0.0776 1.87e+003 0
Persistence Time: 237 hr