SMILES : O=C(OC)CCCCCCCC
CHEM : Nonanoic acid, methyl ester
CAS NUM: 001731-84-6
MOL FOR: C10 H20 O2
MOL WT : 172.27
------------------------------ 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) = 3.81
Log Kow (Exper. database match) = 4.32
Exper. Ref: Tewari,YB et al. (1982)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 210.70 (Adapted Stein & Brown method)
Melting Pt (deg C): -9.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.183 (Mean VP of Antoine & Grain methods)
BP (exp database): 213.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 12.27
log Kow used: 4.32 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 22.9 mg/L (25 deg C)
Exper. Ref: WASIK,SP ET AL (1981)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 45.656 mg/L
Wat Sol (Exper. database match) = 22.90
Exper. Ref: WASIK,SP ET AL (1981)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.27E-003 atm-m3/mole
Group Method: 1.31E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.381E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.32 (exp database)
Log Kaw used: -1.285 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.605
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9481
Biowin2 (Non-Linear Model) : 0.9985
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2570 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0972 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8901
Biowin6 (MITI Non-Linear Model): 0.9545
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7130
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): 22.5 Pa (0.169 mm Hg)
Log Koa (Koawin est ): 5.605
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.33E-007
Octanol/air (Koa) model: 9.89E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.81E-006
Mackay model : 1.07E-005
Octanol/air (Koa) model: 7.91E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.9551 E-12 cm3/molecule-sec
Half-Life = 1.194 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.333 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 7.73E-006 (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 : 3.016E-002 L/mol-sec
Kb Half-Life at pH 8: 266.000 days
Kb Half-Life at pH 7: 7.283 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.626 (BCF = 42.31)
log Kow used: 4.32 (expkow database)
Volatilization from Water:
Henry LC: 0.00131 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.715 hours
Half-Life from Model Lake : 131.1 hours (5.461 days)
Removal In Wastewater Treatment:
Total removal: 60.86 percent
Total biodegradation: 0.35 percent
Total sludge adsorption: 40.73 percent
Total to Air: 19.78 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.82 28.7 1000
Water 19.1 208 1000
Soil 72.9 416 1000
Sediment 3.1 1.87e+003 0
Persistence Time: 270 hr