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CAS Number: 26303-90-2
SMILES : CCCCCC=CCCC(=O)O
CHEM : dec-4-enoic acid
MOL FOR: C10 H18 O2
MOL WT : 170.25
------------------------------ 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) = 3.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 283.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 68.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00181 (Modified Grain method)
VP (Pa, 25 deg C) : 0.242 (Modified Grain method)
Subcooled liquid VP: 0.00464 mm Hg (25 deg C, Mod-Grain method)
: 0.618 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 86.48
log Kow used: 3.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 244.63 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 : 4.65E-006 atm-m3/mole (4.71E-001 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: 4.689E-006 atm-m3/mole (4.751E-001 Pa-m3/mole)
VP: 0.00181 mm Hg (source: MPBPVP)
WS: 86.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.80 (KowWin est)
Log Kaw used: -3.721 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.521
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8476
Biowin2 (Non-Linear Model) : 0.9560
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4859 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2567 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6961
Biowin6 (MITI Non-Linear Model): 0.8020
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6344
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): 0.619 Pa (0.00464 mm Hg)
Log Koa (Koawin est ): 7.521
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.85E-006
Octanol/air (Koa) model: 8.15E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000175
Mackay model : 0.000388
Octanol/air (Koa) model: 0.000651
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 64.2215 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 71.8214 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.999 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.787 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):
0.000281 (Junge-Pankow, Mackay avg)
0.000651 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 96.13 L/kg (MCI method)
Log Koc: 1.983 (MCI method)
Koc : 181 L/kg (Kow method)
Log Koc: 2.258 (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) = 0.1968 days (HL = 1.573 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.521 (BCF = 331.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.521 (BAF = 331.9)
log Kow used: 3.80 (estimated)
Volatilization from Water:
Henry LC: 1.23E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 622.4 hours (25.93 days)
Half-Life from Model Lake : 6899 hours (287.5 days)
Removal In Wastewater Treatment:
Total removal: 21.88 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 21.57 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.244 1.38 1000
Water 30 208 1000
Soil 69.6 416 1000
Sediment 0.148 1.87e+003 0
Persistence Time: 270 hr