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CAS Number: 6969-16-0
SMILES : CCCCCCCCCCC=CC(=O)O
CHEM : (Z)-tridec-2-enoic acid
MOL FOR: C13 H24 O2
MOL WT : 212.34
------------------------------ 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) = 5.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 326.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000109 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0146 (Modified Grain method)
Subcooled liquid VP: 0.000472 mm Hg (25 deg C, Mod-Grain method)
: 0.0629 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.94
log Kow used: 5.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4362 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 : 5.80E-006 atm-m3/mole (5.87E-001 Pa-m3/mole)
Group Method: 3.08E-006 atm-m3/mole (3.12E-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: 1.036E-005 atm-m3/mole (1.050E+000 Pa-m3/mole)
VP: 0.000109 mm Hg (source: MPBPVP)
WS: 2.94 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.27 (KowWin est)
Log Kaw used: -3.625 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.895
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8276
Biowin2 (Non-Linear Model) : 0.9228
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3929 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1960 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7191
Biowin6 (MITI Non-Linear Model): 0.8134
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7124
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): 0.0629 Pa (0.000472 mm Hg)
Log Koa (Koawin est ): 8.895
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.77E-005
Octanol/air (Koa) model: 0.000193
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00172
Mackay model : 0.0038
Octanol/air (Koa) model: 0.0152
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.6163 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 35.2763 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 3.935 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 3.638 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):
0.00276 (Junge-Pankow, Mackay avg)
0.0152 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 581.8 L/kg (MCI method)
Log Koc: 2.765 (MCI method)
Koc : 1177 L/kg (Kow method)
Log Koc: 3.071 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6142 days (HL = 4.114 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.171 (BCF = 1483)
Log BAF Arnot-Gobas method (upper trophic) = 3.232 (BAF = 1705)
log Kow used: 5.27 (estimated)
Volatilization from Water:
Henry LC: 3.08E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 278.5 hours (11.6 days)
Half-Life from Model Lake : 3160 hours (131.7 days)
Removal In Wastewater Treatment:
Total removal: 84.60 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 83.86 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.05 6.77 1000
Water 27.6 208 1000
Soil 70.9 416 1000
Sediment 0.444 1.87e+003 0
Persistence Time: 281 hr