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CAS Num: 000123-79-5
SMILES : O=C(OCCCCCCCC)CCCCC(=O)OCCCCCCCC
CHEM : Hexanedioic acid, dioctyl ester
MOL FOR: C22 H42 O4
MOL WT : 370.58
------------------------------ 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) = 8.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 393.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 35.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.22E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00162 (Modified Grain method)
MP (exp database): -70 deg C
BP (exp database): 214 @ 5 mm Hg deg C
VP (exp database): 8.50E-07 mm Hg (1.13E-004 Pa) at 20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0004083
log Kow used: 8.26 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.78 mg/L (22 deg C)
Exper. Ref: FELDER,JD ET AL. (1986)
Water Sol (Exper. database match) = 10 mg/L ( deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00045783 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.16E-005 atm-m3/mole (5.23E+000 Pa-m3/mole)
Group Method: 1.47E-005 atm-m3/mole (1.49E+000 Pa-m3/mole)
Exper Database: 4.34E-07 atm-m3/mole (4.40E-002 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: 1.457E-002 atm-m3/mole (1.476E+003 Pa-m3/mole)
VP: 1.22E-005 mm Hg (source: MPBPVP)
WS: 0.000408 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.26 (KowWin est)
Log Kaw used: -4.751 (exp database)
Log Koa (KOAWIN v1.10 estimate): 13.011
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1363
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2573 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3091 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1875
Biowin6 (MITI Non-Linear Model): 0.9889
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8530
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): 0.000113 Pa (8.5E-007 mm Hg)
Log Koa (Koawin est ): 13.011
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0265
Octanol/air (Koa) model: 2.52
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.489
Mackay model : 0.679
Octanol/air (Koa) model: 0.995
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.9773 E-12 cm3/molecule-sec
Half-Life = 0.446 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.353 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.584 (Junge-Pankow, Mackay avg)
0.995 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.24E+004 L/kg (MCI method)
Log Koc: 4.627 (MCI method)
Koc : 2.306E+005 L/kg (Kow method)
Log Koc: 5.363 (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 v3.00):
Log BCF from regression-based method = 2.909 (BCF = 810.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4752 days (HL = 0.3348 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.647 (BCF = 4.44)
Log BAF Arnot-Gobas method (upper trophic) = 0.713 (BAF = 5.159)
log Kow used: 8.26 (estimated)
Volatilization from Water:
Henry LC: 4.34E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2599 hours (108.3 days)
Half-Life from Model Lake : 2.851E+004 hours (1188 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 1.33 10.7 1000
Water 25.5 208 1000
Soil 71.2 416 1000
Sediment 1.97 1.87e+003 0
Persistence Time: 304 hr