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CAS Num: 068141-27-5
SMILES : O=C(OCCCCCCC)CCCCCCCCC=C
CHEM : 10-Undecenoic acid, heptyl ester
MOL FOR: C18 H34 O2
MOL WT : 282.47
------------------------------ 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) = 7.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 336.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 71.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000102 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0136 (Modified Grain method)
Subcooled liquid VP: 0.000279 mm Hg (25 deg C, Mod-Grain method)
: 0.0373 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.004983
log Kow used: 7.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0039167 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.16E-003 atm-m3/mole (9.28E+002 Pa-m3/mole)
Group Method: 6.29E-003 atm-m3/mole (6.37E+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: 7.608E-003 atm-m3/mole (7.709E+002 Pa-m3/mole)
VP: 0.000102 mm Hg (source: MPBPVP)
WS: 0.00498 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.60 (KowWin est)
Log Kaw used: -0.427 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.027
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8957
Biowin2 (Non-Linear Model) : 0.9928
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0135 (weeks )
Biowin4 (Primary Survey Model) : 3.9382 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9263
Biowin6 (MITI Non-Linear Model): 0.9496
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7539
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): 0.0372 Pa (0.000279 mm Hg)
Log Koa (Koawin est ): 8.027
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.06E-005
Octanol/air (Koa) model: 2.61E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0029
Mackay model : 0.00641
Octanol/air (Koa) model: 0.00209
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 45.0897 E-12 cm3/molecule-sec
Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.847 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):
0.00466 (Junge-Pankow, Mackay avg)
0.00209 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.605E+004 L/kg (MCI method)
Log Koc: 4.416 (MCI method)
Koc : 1.157E+005 L/kg (Kow method)
Log Koc: 5.063 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.417E-002 L/mol-sec
Kb Half-Life at pH 8: 331.881 days
Kb Half-Life at pH 7: 9.086 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.232 (BCF = 1706 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2292 days (HL = 1.695 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.877 (BCF = 75.31)
Log BAF Arnot-Gobas method (upper trophic) = 2.475 (BAF = 298.4)
log Kow used: 7.60 (estimated)
Volatilization from Water:
Henry LC: 0.00629 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.871 hours
Half-Life from Model Lake : 161.3 hours (6.723 days)
Removal In Wastewater Treatment:
Total removal: 94.01 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.11 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.577 4.56 1000
Water 19.8 360 1000
Soil 74.5 720 1000
Sediment 5.08 3.24e+003 0
Persistence Time: 446 hr