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CAS Number: 27253-29-8
SMILES : [Zn](OC(=O)CC(C)(C)CC(C)(C)C)OC(=O)CC(C)(C)CC(C)(C)C
CHEM : Neodecanoic acid, zinc salt
MOL FOR: C20 H38 O4 Zn1
MOL WT : 407.91
------------------------------ 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) = 6.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 443.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 168.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.34E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.12E-006 (Modified Grain method)
Subcooled liquid VP: 7.17E-007 mm Hg (25 deg C, Mod-Grain method)
: 9.55E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01574
log Kow used: 6.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.21933 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: 7.979E-007 atm-m3/mole (8.085E-002 Pa-m3/mole)
VP: 2.34E-008 mm Hg (source: MPBPVP)
WS: 0.0157 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) : -0.1824
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4493 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6455 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0292
Biowin6 (MITI Non-Linear Model): 0.0032
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1926
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): 9.56E-005 Pa (7.17E-007 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0314
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.531
Mackay model : 0.715
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.2112 E-12 cm3/molecule-sec
Half-Life = 2.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.630 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.623 (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 : 1195 L/kg (MCI method)
Log Koc: 3.077 (MCI method)
Koc : 7290 L/kg (Kow method)
Log Koc: 3.863 (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 = 3.715 (BCF = 5193 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6568 days (HL = 4.537 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.147 (BCF = 1402)
Log BAF Arnot-Gobas method (upper trophic) = 3.502 (BAF = 3177)
log Kow used: 6.14 (estimated)
Volatilization from Water:
Henry LC: 7.98E-007 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1484 hours (61.83 days)
Half-Life from Model Lake : 1.636E+004 hours (681.6 days)
Removal In Wastewater Treatment:
Total removal: 92.67 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.90 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 0.143 49.3 1000
Water 6.07 4.32e+003 1000
Soil 93.2 8.64e+003 1000
Sediment 0.559 3.89e+004 0
Persistence Time: 5.56e+003 hr