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CAS Num: 000111-81-9
SMILES : O=C(OC)CCCCCCCCC=C
CHEM : 10-Undecenoic acid, methyl ester
MOL FOR: C12 H22 O2
MOL WT : 198.31
------------------------------ 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) = 4.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 246.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 11.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0303 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.04 (Mean VP of Antoine & Grain methods)
MP (exp database): -27.5 deg C
BP (exp database): 248 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.709
log Kow used: 4.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.5857 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.67E-003 atm-m3/mole (1.70E+002 Pa-m3/mole)
Group Method: 8.29E-004 atm-m3/mole (8.40E+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: 1.679E-003 atm-m3/mole (1.701E+002 Pa-m3/mole)
VP: 0.0303 mm Hg (source: MPBPVP)
WS: 4.71 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.66 (KowWin est)
Log Kaw used: -1.166 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.826
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8273
Biowin2 (Non-Linear Model) : 0.9862
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9011 (weeks )
Biowin4 (Primary Survey Model) : 3.7906 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8802
Biowin6 (MITI Non-Linear Model): 0.9420
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9157
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): 3.93 Pa (0.0295 mm Hg)
Log Koa (Koawin est ): 5.826
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.63E-007
Octanol/air (Koa) model: 1.64E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.75E-005
Mackay model : 6.1E-005
Octanol/air (Koa) model: 1.32E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.5008 E-12 cm3/molecule-sec
Half-Life = 0.293 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.516 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):
4.43E-005 (Junge-Pankow, Mackay avg)
1.32E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 711 L/kg (MCI method)
Log Koc: 2.852 (MCI method)
Koc : 2736 L/kg (Kow method)
Log Koc: 3.437 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec
Kb Half-Life at pH 8: 266.000 days
Kb Half-Life at pH 7: 7.283 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.365 (BCF = 23.18 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6398 days (HL = 0.2292 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.981 (BCF = 95.63)
Log BAF Arnot-Gobas method (upper trophic) = 1.981 (BAF = 95.65)
log Kow used: 4.66 (estimated)
Volatilization from Water:
Henry LC: 0.000829 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.432 hours
Half-Life from Model Lake : 144.6 hours (6.025 days)
Removal In Wastewater Treatment:
Total removal: 69.55 percent
Total biodegradation: 0.51 percent
Total sludge adsorption: 59.63 percent
Total to Air: 9.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.05 5.38 1000
Water 19.4 360 1000
Soil 79.1 720 1000
Sediment 0.51 3.24e+003 0
Persistence Time: 359 hr