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CAS Number: 28805-58-5
SMILES : O=C(CCC(=O)OCCCCCCC=C)O
CHEM : Octenyl succinate
MOL FOR: C12 H20 O4
MOL WT : 228.29
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 337.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 106.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.14E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00552 (Modified Grain method)
Subcooled liquid VP: 0.000261 mm Hg (25 deg C, Mod-Grain method)
: 0.0348 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 92.69
log Kow used: 3.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 167.73 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.37E-009 atm-m3/mole (9.50E-004 Pa-m3/mole)
Group Method: 5.48E-010 atm-m3/mole (5.55E-005 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: 1.342E-007 atm-m3/mole (1.359E-002 Pa-m3/mole)
VP: 4.14E-005 mm Hg (source: MPBPVP)
WS: 92.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.42 (KowWin est)
Log Kaw used: -6.417 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.837
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8857
Biowin2 (Non-Linear Model) : 0.9889
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1995 (weeks )
Biowin4 (Primary Survey Model) : 4.1329 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9718
Biowin6 (MITI Non-Linear Model): 0.9542
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1821
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): 0.0348 Pa (0.000261 mm Hg)
Log Koa (Koawin est ): 9.837
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.62E-005
Octanol/air (Koa) model: 0.00169
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0031
Mackay model : 0.00685
Octanol/air (Koa) model: 0.119
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.6769 E-12 cm3/molecule-sec
Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.500 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.00498 (Junge-Pankow, Mackay avg)
0.119 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 47.12 L/kg (MCI method)
Log Koc: 1.673 (MCI method)
Koc : 95.9 L/kg (Kow method)
Log Koc: 1.982 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.337E-002 L/mol-sec
Kb Half-Life at pH 8: 240.426 days
Kb Half-Life at pH 7: 6.583 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) = -0.9616 days (HL = 0.1092 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.598 (BCF = 39.65)
Log BAF Arnot-Gobas method (upper trophic) = 1.598 (BAF = 39.65)
log Kow used: 3.42 (estimated)
Volatilization from Water:
Henry LC: 5.48E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.614E+006 hours (6.726E+004 days)
Half-Life from Model Lake : 1.761E+007 hours (7.338E+005 days)
Removal In Wastewater Treatment:
Total removal: 11.34 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.17 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 0.0103 5.36 1000
Water 22.3 360 1000
Soil 77.6 720 1000
Sediment 0.0842 3.24e+003 0
Persistence Time: 707 hr