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CAS Num: 013040-19-2
SMILES : OC(=O)CCCCCCCC=CCC(O)CCCCCC
CHEM : 9-Octadecenoic acid, 12-hydroxy-, zinc salt (2:1), [R-(Z)]-
MOL FOR: C18 H34 O3
MOL WT : 298.47
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 6.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 418.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 153.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00449 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.598 (Mean VP of Antoine & Grain methods)
MP (exp database): 5.5 deg C
BP (exp database): 245 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.5198
log Kow used: 6.19 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 3460 mg/L (25 deg C)
Exper. Ref: SEIDELL,A (1941)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.88286 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 : 1.64E-009 atm-m3/mole (1.66E-004 Pa-m3/mole)
Group Method: 3.70E-010 atm-m3/mole (3.75E-005 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: 3.392E-003 atm-m3/mole (3.437E+002 Pa-m3/mole)
VP: 0.00449 mm Hg (source: MPBPVP)
WS: 0.52 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.19 (KowWin est)
Log Kaw used: -7.174 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.364
Log Koa (experimental database): None
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): 0.575 Pa (0.00431 mm Hg)
Log Koa (Koawin est ): 13.364
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.22E-006
Octanol/air (Koa) model: 5.68
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000189
Mackay model : 0.000417
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 84.5254 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 92.1254 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.519 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.393 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):
0.000303 (Junge-Pankow, Mackay avg)
0.998 (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 : 1473 L/kg (Kow method)
Log Koc: 3.168 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5192 days (HL = 3.305 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.004 (BCF = 1010)
Log BAF Arnot-Gobas method (upper trophic) = 3.259 (BAF = 1816)
log Kow used: 6.19 (estimated)
Volatilization from Water:
Henry LC: 3.7E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.734E+006 hours (1.139E+005 days)
Half-Life from Model Lake : 2.982E+007 hours (1.243E+006 days)
Removal In Wastewater Treatment:
Total removal: 92.81 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.04 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 0.0103 1.25 1000
Water 18.8 208 1000
Soil 80.7 416 1000
Sediment 0.396 1.87e+003 0
Persistence Time: 450 hr