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CAS Number: 557-08-4
SMILES : [Zn](OC(=O)CCCCCCCCC=C)OC(=O)CCCCCCCCC=C
CHEM : 10-Undecenoic acid, zinc salt
MOL FOR: C22 H38 O4 Zn1
MOL WT : 431.94
------------------------------ 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) = 7.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 511.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 198.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.12E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.82E-008 (Modified Grain method)
Subcooled liquid VP: 1.42E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.9E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.001152
log Kow used: 7.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0005713 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: 1.046E-007 atm-m3/mole (1.060E-002 Pa-m3/mole)
VP: 2.12E-010 mm Hg (source: MPBPVP)
WS: 0.00115 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) : 0.5419
Biowin2 (Non-Linear Model) : 0.0421
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2446 (months )
Biowin4 (Primary Survey Model) : 3.2246 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2549
Biowin6 (MITI Non-Linear Model): 0.0521
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8108
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): 1.89E-006 Pa (1.42E-008 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.58
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.983
Mackay model : 0.992
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 72.5665 E-12 cm3/molecule-sec
Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.769 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec
Half-Life = 0.477 Days (at 7E11 mol/cm3)
Half-Life = 11.460 Hrs
Fraction sorbed to airborne particulates (phi):
0.988 (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 : 1.873E+004 L/kg (MCI method)
Log Koc: 4.273 (MCI method)
Koc : 3.154E+004 L/kg (Kow method)
Log Koc: 4.499 (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 = 3.386 (BCF = 2430 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5758 days (HL = 3.765 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.478 (BCF = 300.4)
Log BAF Arnot-Gobas method (upper trophic) = 3.473 (BAF = 2970)
log Kow used: 7.29 (estimated)
Volatilization from Water:
Henry LC: 1.05E-007 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.164E+004 hours (484.8 days)
Half-Life from Model Lake : 1.271E+005 hours (5296 days)
Removal In Wastewater Treatment:
Total removal: 93.94 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.16 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 0.0596 2.7 1000
Water 11.6 1.44e+003 1000
Soil 79.8 2.88e+003 1000
Sediment 8.54 1.3e+004 0
Persistence Time: 1.89e+003 hr