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CAS Num: 007785-33-3
SMILES : O=C(OCC=C(CCC=C(C)C)C)C(=CC)C
CHEM : 2-Butenoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E,E)-
MOL FOR: C15 H24 O2
MOL WT : 236.36
------------------------------ 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) = 5.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 298.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00216 (Modified Grain method)
VP (Pa, 25 deg C) : 0.288 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.3194
log Kow used: 5.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.216 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.13E-003 atm-m3/mole (3.18E+002 Pa-m3/mole)
Group Method: 8.88E-004 atm-m3/mole (9.00E+001 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: 2.103E-003 atm-m3/mole (2.131E+002 Pa-m3/mole)
VP: 0.00216 mm Hg (source: MPBPVP)
WS: 0.319 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.79 (KowWin est)
Log Kaw used: -0.893 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.683
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8092
Biowin2 (Non-Linear Model) : 0.9766
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8171 (weeks )
Biowin4 (Primary Survey Model) : 3.7357 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5216
Biowin6 (MITI Non-Linear Model): 0.4060
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4675
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): 0.288 Pa (0.00216 mm Hg)
Log Koa (Koawin est ): 6.683
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.04E-005
Octanol/air (Koa) model: 1.18E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000376
Mackay model : 0.000833
Octanol/air (Koa) model: 9.46E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 208.6870 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.615 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 93.393753 E-17 cm3/molecule-sec
Half-Life = 0.012 Days (at 7E11 mol/cm3)
Half-Life = 17.670 Min
Fraction sorbed to airborne particulates (phi):
0.000604 (Junge-Pankow, Mackay avg)
9.46E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2863 L/kg (MCI method)
Log Koc: 3.457 (MCI method)
Koc : 1.154E+004 L/kg (Kow method)
Log Koc: 4.062 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.607E-003 L/mol-sec
Kb Half-Life at pH 8: 3.917 years
Kb Half-Life at pH 7: 39.173 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.487 (BCF = 3070 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4704 days (HL = 2.954 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.024 (BCF = 1056)
Log BAF Arnot-Gobas method (upper trophic) = 3.125 (BAF = 1333)
log Kow used: 5.79 (estimated)
Volatilization from Water:
Henry LC: 0.000888 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.582 hours
Half-Life from Model Lake : 157.1 hours (6.545 days)
Removal In Wastewater Treatment:
Total removal: 91.25 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 89.36 percent
Total to Air: 1.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0409 0.238 1000
Water 17.2 360 1000
Soil 81.3 720 1000
Sediment 1.52 3.24e+003 0
Persistence Time: 402 hr