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CAS Number: 14812-03-4
SMILES : CCCCCCC=CC(=O)O
CHEM : (E)-non-2-enoic acid
MOL FOR: C9 H16 O2
MOL WT : 156.23
------------------------------ 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) = 3.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 267.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 58.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00532 (Modified Grain method)
VP (Pa, 25 deg C) : 0.709 (Modified Grain method)
Subcooled liquid VP: 0.0108 mm Hg (25 deg C, Mod-Grain method)
: 1.44 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 263.7
log Kow used: 3.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 148.61 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 : 1.87E-006 atm-m3/mole (1.89E-001 Pa-m3/mole)
Group Method: 7.73E-007 atm-m3/mole (7.84E-002 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: 4.147E-006 atm-m3/mole (4.202E-001 Pa-m3/mole)
VP: 0.00532 mm Hg (source: MPBPVP)
WS: 264 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.31 (KowWin est)
Log Kaw used: -4.117 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.427
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8543
Biowin2 (Non-Linear Model) : 0.9636
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5169 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2770 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6884
Biowin6 (MITI Non-Linear Model): 0.7980
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6085
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): 1.44 Pa (0.0108 mm Hg)
Log Koa (Koawin est ): 7.427
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.08E-006
Octanol/air (Koa) model: 6.56E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.52E-005
Mackay model : 0.000167
Octanol/air (Koa) model: 0.000525
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.9641 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 29.6241 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 4.760 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 4.333 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.000121 (Junge-Pankow, Mackay avg)
0.000525 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 52.75 L/kg (MCI method)
Log Koc: 1.722 (MCI method)
Koc : 96.96 L/kg (Kow method)
Log Koc: 1.987 (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) = 0.0576 days (HL = 1.142 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.172 (BCF = 148.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.172 (BAF = 148.8)
log Kow used: 3.31 (estimated)
Volatilization from Water:
Henry LC: 7.73E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 948 hours (39.5 days)
Half-Life from Model Lake : 1.045E+004 hours (435.3 days)
Removal In Wastewater Treatment:
Total removal: 9.42 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.22 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.23 7.95 1000
Water 30.9 208 1000
Soil 67.8 416 1000
Sediment 0.111 1.87e+003 0
Persistence Time: 273 hr