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CAS Number: 61790-11-2
SMILES : CCCCCCCCC=CCCCCCCCC(=O)O[Zn]
CHEM : Fatty acids, tall-oil, zinc salts
MOL FOR: C18 H34 O2 Zn1
MOL WT : 347.86
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 6.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 385.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 128.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.76E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000234 (Modified Grain method)
Subcooled liquid VP: 1.9E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00254 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01059
log Kow used: 6.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0062752 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
SHOULD NOT BE PROFILED
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: 7.607E-005 atm-m3/mole (7.708E+000 Pa-m3/mole)
VP: 1.76E-006 mm Hg (source: MPBPVP)
WS: 0.0106 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) : 0.6904
Biowin2 (Non-Linear Model) : 0.4782
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7288 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6149 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3819
Biowin6 (MITI Non-Linear Model): 0.1935
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6556
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00253 Pa (1.9E-005 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00118
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.041
Mackay model : 0.0865
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 74.5004 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 82.1004 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.723 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.563 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):
0.0638 (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 : 2.337E+004 L/kg (MCI method)
Log Koc: 4.369 (MCI method)
Koc : 2.757E+004 L/kg (Kow method)
Log Koc: 4.441 (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 = 2.758 (BCF = 573.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4667 days (HL = 2.929 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.729 (BCF = 535.7)
Log BAF Arnot-Gobas method (upper trophic) = 3.230 (BAF = 1699)
log Kow used: 6.77 (estimated)
Volatilization from Water:
Henry LC: 7.61E-005 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 16.26 hours
Half-Life from Model Lake : 333.8 hours (13.91 days)
Removal In Wastewater Treatment:
Total removal: 93.71 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.92 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0635 1.31 1000
Water 12.4 900 1000
Soil 74.6 1.8e+003 1000
Sediment 12.9 8.1e+003 0
Persistence Time: 1.16e+003 hr