SMILES : O=C(OC)C#CCCCCCC
CHEM : 2-Nonynoic acid, methyl ester
CAS NUM: 000111-80-8
MOL FOR: C10 H16 O2
MOL WT : 168.24
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 3.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 224.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 37.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0749 (Modified Grain method)
BP (exp database): 121 @ 20 mm Hg deg C
Subcooled liquid VP: 0.0972 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 142.5
log Kow used: 3.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 143.68 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.34E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.164E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.10 (KowWin est)
Log Kaw used: -2.261 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.361
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9501
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2659 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1030 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8033
Biowin6 (MITI Non-Linear Model): 0.9090
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6610
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): 13 Pa (0.0972 mm Hg)
Log Koa (Koawin est ): 5.361
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.31E-007
Octanol/air (Koa) model: 5.64E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.36E-006
Mackay model : 1.85E-005
Octanol/air (Koa) model: 4.51E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.3717 E-12 cm3/molecule-sec
Half-Life = 0.653 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.840 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
Half-Life = 382.000 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 1.34E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 252.8
Log Koc: 2.403
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 5.042E-001 L/mol-sec
Kb Half-Life at pH 8: 15.910 days
Kb Half-Life at pH 7: 159.104 days
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.683 (BCF = 48.25)
log Kow used: 3.10 (estimated)
Volatilization from Water:
Henry LC: 0.000134 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 12.29 hours
Half-Life from Model Lake : 185 hours (7.709 days)
Removal In Wastewater Treatment:
Total removal: 12.38 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.28 percent
Total to Air: 5.97 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.75 15.7 1000
Water 24.5 208 1000
Soil 72.4 416 1000
Sediment 0.364 1.87e+003 0
Persistence Time: 266 hr