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CAS Number: 26401-35-4
SMILES : CC(C)CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCC(C)C
CHEM : Diisotridecyl adipate
MOL FOR: C32 H62 O4
MOL WT : 510.85
------------------------------ 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) = 13.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 495.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 114.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.77E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 6.36E-007 (Modified Grain method)
Subcooled liquid VP: 3.62E-008 mm Hg (25 deg C, Mod-Grain method)
: 4.82E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.579e-009
log Kow used: 13.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.1085e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.77E-004 atm-m3/mole (8.89E+001 Pa-m3/mole)
Group Method: 6.74E-004 atm-m3/mole (6.83E+001 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: 7.002E-001 atm-m3/mole (7.095E+004 Pa-m3/mole)
VP: 4.77E-009 mm Hg (source: MPBPVP)
WS: 4.58E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.03 (KowWin est)
Log Kaw used: -1.445 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.475
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8527
Biowin2 (Non-Linear Model) : 0.9804
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3507 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5686 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9661
Biowin6 (MITI Non-Linear Model): 0.9457
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1536
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): 4.83E-006 Pa (3.62E-008 mm Hg)
Log Koa (Koawin est ): 14.475
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.622
Octanol/air (Koa) model: 73.3
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.957
Mackay model : 0.98
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.0910 E-12 cm3/molecule-sec
Half-Life = 0.281 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.370 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.969 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.212E+007 L/kg (MCI method)
Log Koc: 7.084 (MCI method)
Koc : 1.003E+008 L/kg (Kow method)
Log Koc: 8.001 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.737E-002 L/mol-sec
Kb Half-Life at pH 8: 169.337 days
Kb Half-Life at pH 7: 4.636 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.171 (BCF = 14.83 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8139 days (HL = 6.515 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8942)
Log BAF Arnot-Gobas method (upper trophic) = -0.008 (BAF = 0.9825)
log Kow used: 13.03 (estimated)
Volatilization from Water:
Henry LC: 0.000674 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.27 hours
Half-Life from Model Lake : 236.1 hours (9.837 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 0.193 6.74 1000
Water 15.8 900 1000
Soil 84 1.8e+003 1000
Sediment 0.0213 8.1e+003 0
Persistence Time: 1.22e+003 hr