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CAS Number: 2998-04-1
SMILES : O=C(OCC=C)CCCCC(=O)OCC=C
CHEM : Hexanedioic acid, di-2-propenyl ester
MOL FOR: C12 H18 O4
MOL WT : 226.27
------------------------------ 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) = 3.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 259.18 (Adapted Stein & Brown method)
Melting Pt (deg C): -29.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0166 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.22 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 74.86
log Kow used: 3.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 70.19 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.68E-006 atm-m3/mole (1.71E-001 Pa-m3/mole)
Group Method: 2.45E-007 atm-m3/mole (2.48E-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: 6.602E-005 atm-m3/mole (6.689E+000 Pa-m3/mole)
VP: 0.0166 mm Hg (source: MPBPVP)
WS: 74.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.08 (KowWin est)
Log Kaw used: -4.163 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.243
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9882
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9796 (weeks )
Biowin4 (Primary Survey Model) : 3.9792 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0601
Biowin6 (MITI Non-Linear Model): 0.9743
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8946
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): 2.21 Pa (0.0166 mm Hg)
Log Koa (Koawin est ): 7.243
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.36E-006
Octanol/air (Koa) model: 4.3E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.9E-005
Mackay model : 0.000108
Octanol/air (Koa) model: 0.000344
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 59.1272 E-12 cm3/molecule-sec
Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.171 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec
Half-Life = 0.477 Days (at 7E11 mol/cm3)
Half-Life = 11.460 Hrs
Fraction sorbed to airborne particulates (phi):
7.87E-005 (Junge-Pankow, Mackay avg)
0.000344 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 104.9 L/kg (MCI method)
Log Koc: 2.021 (MCI method)
Koc : 314.5 L/kg (Kow method)
Log Koc: 2.498 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.634E-001 L/mol-sec
Kb Half-Life at pH 8: 49.085 days
Kb Half-Life at pH 7: 1.344 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.698 (BCF = 49.92 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9540 days (HL = 0.01112 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.788 (BCF = 6.143)
Log BAF Arnot-Gobas method (upper trophic) = 0.788 (BAF = 6.143)
log Kow used: 3.08 (estimated)
Volatilization from Water:
Henry LC: 2.45E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3596 hours (149.8 days)
Half-Life from Model Lake : 3.936E+004 hours (1640 days)
Removal In Wastewater Treatment:
Total removal: 6.44 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.30 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.31 3.15 1000
Water 27.5 360 1000
Soil 72 720 1000
Sediment 0.166 3.24e+003 0
Persistence Time: 452 hr