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CAS Number: 7492-30-0
SMILES : OC(CCCCCC)CC=CCCCCCCCC(=O)O(K)
CHEM : 9-Octadecenoic acid, 12-hydroxy-, monopotassium salt, [R-(Z)]-
MOL FOR: C18 H33 O3 K1
MOL WT : 336.56
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 614.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 265.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.18E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 1.57E-014 (Modified Grain method)
Subcooled liquid VP: 5.2E-014 mm Hg (25 deg C, Mod-Grain method)
: 6.93E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 224
log Kow used: 2.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.24719 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 2.333E-019 atm-m3/mole (2.364E-014 Pa-m3/mole)
VP: 1.18E-016 mm Hg (source: MPBPVP)
WS: 224 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9453
Biowin2 (Non-Linear Model) : 0.9149
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3625 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2012 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7710
Biowin6 (MITI Non-Linear Model): 0.8331
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7833
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): 6.93E-012 Pa (5.2E-014 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.33E+005
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 83.4999 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 91.0999 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.537 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.409 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):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 902.5 L/kg (MCI method)
Log Koc: 2.955 (MCI method)
Koc : 11.5 L/kg (Kow method)
Log Koc: 1.061 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0412 days (HL = 1.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.541 (BCF = 347.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.581 (BAF = 381.3)
log Kow used: 6.19 (estimated)
Volatilization from Water:
Henry LC: 2.33E-019 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 4.604E+015 hours (1.918E+014 days)
Half-Life from Model Lake : 5.023E+016 hours (2.093E+015 days)
Removal In Wastewater Treatment:
Total removal: 2.80 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.70 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.000216 1.25 1000
Water 18.4 208 1000
Soil 81.2 416 1000
Sediment 0.416 1.87e+003 0
Persistence Time: 465 hr