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CAS Number: 61417-49-0
SMILES : O=C(CCCCCCCCCCCCCCC(C)C)O[Ti](OC(=O)CCCCCCCCCCCCCCC(C)C)(OC(=O)CCCCCC
CCCCCCCCC(C)C)OC(C)C
CHEM : Titanium, tris(isooctadecanoato-o)(2-propanolato)-
MOL FOR: C57 H112 O7 Ti1
MOL WT : 957.39
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 22.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 912.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.82E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 6.43E-021 (Modified Grain method)
Subcooled liquid VP: 2.47E-019 mm Hg (25 deg C, Mod-Grain method)
: 3.29E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.401e-020
log Kow used: 22.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.5739e-007 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: 3.704E+004 atm-m3/mole (3.753E+009 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 3.4E-020 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) : 0.2918
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.0835 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.4665 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2600
Biowin6 (MITI Non-Linear Model): 0.0007
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6277
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): 3.29E-017 Pa (2.47E-019 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.11E+010
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 = 76.5081 E-12 cm3/molecule-sec
Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.678 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1E+010 L/kg (MCI method)
Log Koc: 13.732 (MCI method)
Koc : 8.927E+012 L/kg (Kow method)
Log Koc: 12.951 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 5.1567 days (HL = 1.434e+005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: 22.57 (estimated)
Volatilization from Water:
Henry LC: 0.00179 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 4.172 hours
Half-Life from Model Lake : 305 hours (12.71 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0276 3.36 1000
Water 5.94 4.32e+003 1000
Soil 94 8.64e+003 1000
Sediment 4.15e-009 3.89e+004 0
Persistence Time: 4.9e+003 hr