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CAS Num: 010471-96-2
SMILES : O=C(OC(C=C)(CCC=C(C)C)C)CCCC
CHEM : Pentanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester
MOL FOR: C15 H26 O2
MOL WT : 238.37
------------------------------ 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) = 5.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 280.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00493 (Modified Grain method)
VP (Pa, 25 deg C) : 0.658 (Modified Grain method)
Subcooled liquid VP: 0.00545 mm Hg (25 deg C, Mod-Grain method)
: 0.727 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2713
log Kow used: 5.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2078 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 : 4.06E-003 atm-m3/mole (4.12E+002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.699E-003 atm-m3/mole (5.775E+002 Pa-m3/mole)
VP: 0.00493 mm Hg (source: MPBPVP)
WS: 0.271 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.86 (KowWin est)
Log Kaw used: -0.780 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.640
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7327
Biowin2 (Non-Linear Model) : 0.9786
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8988 (weeks )
Biowin4 (Primary Survey Model) : 3.8484 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6878
Biowin6 (MITI Non-Linear Model): 0.6960
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1265
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): 0.727 Pa (0.00545 mm Hg)
Log Koa (Koawin est ): 6.640
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.13E-006
Octanol/air (Koa) model: 1.07E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000149
Mackay model : 0.00033
Octanol/air (Koa) model: 8.57E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 119.2864 E-12 cm3/molecule-sec
Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.076 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.222 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00024 (Junge-Pankow, Mackay avg)
8.57E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2739 L/kg (MCI method)
Log Koc: 3.438 (MCI method)
Koc : 1.261E+004 L/kg (Kow method)
Log Koc: 4.101 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.391E-002 L/mol-sec
Kb Half-Life at pH 8: 335.569 days
Kb Half-Life at pH 7: 9.187 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.533 (BCF = 3415 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1246 days (HL = 1.332 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.683 (BCF = 482.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.711 (BAF = 514.5)
log Kow used: 5.86 (estimated)
Volatilization from Water:
Henry LC: 0.00406 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.798 hours
Half-Life from Model Lake : 149.1 hours (6.211 days)
Removal In Wastewater Treatment:
Total removal: 92.23 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 87.69 percent
Total to Air: 3.83 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.112 0.491 1000
Water 18.7 360 1000
Soil 79.6 720 1000
Sediment 1.57 3.24e+003 0
Persistence Time: 344 hr