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CAS Number: 62479-36-1
SMILES : CC(C)CCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCCCC(C)C
CHEM : DIISOSTEARYL ADIPATE
MOL FOR: C42 H82 O4
MOL WT : 651.12
------------------------------ 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) = 17.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 611.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 228.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.41E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 3.21E-011 (Modified Grain method)
Subcooled liquid VP: 3.74E-011 mm Hg (25 deg C, Mod-Grain method)
: 4.98E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.556e-014
log Kow used: 17.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.5112e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.49E-002 atm-m3/mole (1.51E+003 Pa-m3/mole)
Group Method: 2.13E-002 atm-m3/mole (2.16E+003 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: 5.806E+000 atm-m3/mole (5.883E+005 Pa-m3/mole)
VP: 2.41E-013 mm Hg (source: MPBPVP)
WS: 3.56E-014 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 17.94 (KowWin est)
Log Kaw used: -0.215 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.155
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7859
Biowin2 (Non-Linear Model) : 0.8723
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0407 (months )
Biowin4 (Primary Survey Model) : 3.3663 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0430
Biowin6 (MITI Non-Linear Model): 0.9570
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.4135
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): 4.99E-009 Pa (3.74E-011 mm Hg)
Log Koa (Koawin est ): 18.155
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 602
Octanol/air (Koa) model: 3.51E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.2215 E-12 cm3/molecule-sec
Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.458 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.899E+009 L/kg (MCI method)
Log Koc: 9.690 (MCI method)
Koc : 5.213E+010 L/kg (Kow method)
Log Koc: 10.717 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.2054 days (HL = 160.5 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8938)
log Kow used: 17.94 (estimated)
Volatilization from Water:
Henry LC: 0.0213 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.674 hours
Half-Life from Model Lake : 243.1 hours (10.13 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 0.101 4.92 1000
Water 12.6 1.44e+003 1000
Soil 87.3 2.88e+003 1000
Sediment 0.000113 1.3e+004 0
Persistence Time: 1.82e+003 hr