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CAS Num: 016064-83-8
SMILES : O=C(OCCCCCC)C=CC(=O)OCCCCCC
CHEM : 2-Butenedioic acid (Z)-, dihexyl ester
MOL FOR: C16 H28 O4
MOL WT : 284.40
------------------------------ 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) = 6.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 326.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 11.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000485 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0646 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.08899
log Kow used: 6.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2963 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.36E-006 atm-m3/mole (2.39E-001 Pa-m3/mole)
Group Method: 3.88E-007 atm-m3/mole (3.93E-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: 2.039E-003 atm-m3/mole (2.066E+002 Pa-m3/mole)
VP: 0.000485 mm Hg (source: MPBPVP)
WS: 0.089 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.12 (KowWin est)
Log Kaw used: -4.016 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.136
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1774
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4478 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4335 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0609
Biowin6 (MITI Non-Linear Model): 0.9734
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4980
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): 0.0647 Pa (0.000485 mm Hg)
Log Koa (Koawin est ): 10.136
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.64E-005
Octanol/air (Koa) model: 0.00336
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00167
Mackay model : 0.0037
Octanol/air (Koa) model: 0.212
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.6957 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 22.6267 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 5.916 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 5.673 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00269 (Junge-Pankow, Mackay avg)
0.212 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1157 L/kg (MCI method)
Log Koc: 3.063 (MCI method)
Koc : 1.51E+004 L/kg (Kow method)
Log Koc: 4.179 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.569E-001 L/mol-sec
Kb Half-Life at pH 8: 12.211 days
Kb Half-Life at pH 7: 122.110 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.334 (BCF = 215.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9071 days (HL = 0.1238 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.623 (BCF = 42.02)
Log BAF Arnot-Gobas method (upper trophic) = 1.624 (BAF = 42.06)
log Kow used: 6.12 (estimated)
Volatilization from Water:
Henry LC: 3.88E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2546 hours (106.1 days)
Half-Life from Model Lake : 2.792E+004 hours (1163 days)
Removal In Wastewater Treatment:
Total removal: 92.60 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.83 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 1.43 11.4 1000
Water 26.2 208 1000
Soil 71.7 416 1000
Sediment 0.675 1.87e+003 0
Persistence Time: 299 hr