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CAS Num: 073019-15-5
SMILES : CCCCCCC(=O)OCC=C(CCC=C(C)C)C
CHEM : Heptanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-
MOL FOR: C17 H30 O2
MOL WT : 266.43
------------------------------ 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) = 6.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 325.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000501 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0668 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.02307
log Kow used: 6.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.16252 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 : 9.98E-003 atm-m3/mole (1.01E+003 Pa-m3/mole)
Group Method: 2.03E-003 atm-m3/mole (2.06E+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: 7.613E-003 atm-m3/mole (7.714E+002 Pa-m3/mole)
VP: 0.000501 mm Hg (source: MPBPVP)
WS: 0.0231 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.93 (KowWin est)
Log Kaw used: -0.389 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.319
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9033
Biowin2 (Non-Linear Model) : 0.9942
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0490 (weeks )
Biowin4 (Primary Survey Model) : 3.9614 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6726
Biowin6 (MITI Non-Linear Model): 0.7008
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4328
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): 0.0668 Pa (0.000501 mm Hg)
Log Koa (Koawin est ): 7.319
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.49E-005
Octanol/air (Koa) model: 5.12E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00162
Mackay model : 0.00358
Octanol/air (Koa) model: 0.000409
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 183.9114 E-12 cm3/molecule-sec
Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.698 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0026 (Junge-Pankow, Mackay avg)
0.000409 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.058E+004 L/kg (MCI method)
Log Koc: 4.025 (MCI method)
Koc : 4.928E+004 L/kg (Kow method)
Log Koc: 4.693 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.798E-001 L/mol-sec
Kb Half-Life at pH 8: 44.625 days
Kb Half-Life at pH 7: 1.222 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.866 (BCF = 734 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5551 days (HL = 3.59 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.717 (BCF = 521.2)
Log BAF Arnot-Gobas method (upper trophic) = 3.447 (BAF = 2799)
log Kow used: 6.93 (estimated)
Volatilization from Water:
Henry LC: 0.00203 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.136 hours
Half-Life from Model Lake : 160.2 hours (6.674 days)
Removal In Wastewater Treatment:
Total removal: 93.84 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.88 percent
Total to Air: 0.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0404 0.26 1000
Water 17.4 360 1000
Soil 78.7 720 1000
Sediment 3.85 3.24e+003 0
Persistence Time: 425 hr