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CAS Num: 007491-02-3
SMILES : O=C(OC(C)C)CCCCCCCCC(=O)OC(C)C
CHEM : Decanedioic acid, bis(1-methylethyl) ester
MOL FOR: C16 H30 O4
MOL WT : 286.42
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 305.35 (Adapted Stein & Brown method)
Melting Pt (deg C): -6.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00147 (Modified Grain method)
VP (Pa, 25 deg C) : 0.196 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.5672
log Kow used: 5.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6574 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.42E-006 atm-m3/mole (9.55E-001 Pa-m3/mole)
Group Method: 5.11E-006 atm-m3/mole (5.18E-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: 9.767E-004 atm-m3/mole (9.897E+001 Pa-m3/mole)
VP: 0.00147 mm Hg (source: MPBPVP)
WS: 0.567 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.17 (KowWin est)
Log Kaw used: -3.414 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.584
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9596
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8467 (weeks )
Biowin4 (Primary Survey Model) : 3.8924 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8432
Biowin6 (MITI Non-Linear Model): 0.9216
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7377
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.196 Pa (0.00147 mm Hg)
Log Koa (Koawin est ): 8.584
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.53E-005
Octanol/air (Koa) model: 9.42E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000553
Mackay model : 0.00122
Octanol/air (Koa) model: 0.00748
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.0677 E-12 cm3/molecule-sec
Half-Life = 0.666 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.988 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000888 (Junge-Pankow, Mackay avg)
0.00748 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 818.8 L/kg (MCI method)
Log Koc: 2.913 (MCI method)
Koc : 4504 L/kg (Kow method)
Log Koc: 3.654 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.282E-002 L/mol-sec
Kb Half-Life at pH 8: 187.349 days
Kb Half-Life at pH 7: 5.129 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.703 (BCF = 50.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4125 days (HL = 0.03868 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.228 (BCF = 16.9)
Log BAF Arnot-Gobas method (upper trophic) = 1.228 (BAF = 16.9)
log Kow used: 5.17 (estimated)
Volatilization from Water:
Henry LC: 5.11E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 195.6 hours (8.151 days)
Half-Life from Model Lake : 2276 hours (94.84 days)
Removal In Wastewater Treatment:
Total removal: 82.42 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 81.68 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.34 16 1000
Water 24.4 360 1000
Soil 73.5 720 1000
Sediment 0.722 3.24e+003 0
Persistence Time: 468 hr