SMILES : C=CCCCCCCCCCC(=O)O
CHEM : 11-Dodecenoic acid
CAS NUM: 065423-25-8
MOL FOR: C12 H22 O2
MOL WT : 198.31
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 307.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 80.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000378 (Modified Grain method)
Subcooled liquid VP: 0.00129 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.817
log Kow used: 4.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.238 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Surfactants-anionic-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.94E-006 atm-m3/mole
Group Method: 2.94E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.262E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.86 (KowWin est)
Log Kaw used: -3.547 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.407
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7258
Biowin2 (Non-Linear Model) : 0.6976
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1255 (weeks )
Biowin4 (Primary Survey Model) : 3.9472 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7666
Biowin6 (MITI Non-Linear Model): 0.8683
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0362
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): 0.172 Pa (0.00129 mm Hg)
Log Koa (Koawin est ): 8.407
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.74E-005
Octanol/air (Koa) model: 6.27E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00063
Mackay model : 0.00139
Octanol/air (Koa) model: 0.00499
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.7218 E-12 cm3/molecule-sec
Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.315 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi): 0.00101 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 296.5
Log Koc: 2.472
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 4.86 (estimated)
Volatilization from Water:
Henry LC: 2.94E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 424.8 hours (17.7 days)
Half-Life from Model Lake : 3193 hours (133 days)
Removal In Wastewater Treatment:
Total removal: 72.80 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 72.11 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 0.421 5.14 1000
Water 19.4 360 1000
Soil 63.7 720 1000
Sediment 16.4 3.24e+003 0
Persistence Time: 546 hr