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CAS Number: 5129-63-5
SMILES : O=C(OC)CCCCCC(C)CC
CHEM : NONANOIC ACID, 7-METHYL-, METHYL ESTER
MOL FOR: C11 H22 O2
MOL WT : 186.30
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 218.34 (Adapted Stein & Brown method)
Melting Pt (deg C): -9.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.143 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 19 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 12.56
log Kow used: 4.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24.028 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.69E-003 atm-m3/mole (1.71E+002 Pa-m3/mole)
Group Method: 2.23E-003 atm-m3/mole (2.26E+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: 2.791E-003 atm-m3/mole (2.828E+002 Pa-m3/mole)
VP: 0.143 mm Hg (source: MPBPVP)
WS: 12.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.23 (KowWin est)
Log Kaw used: -1.161 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.391
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8330
Biowin2 (Non-Linear Model) : 0.9884
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9277 (weeks )
Biowin4 (Primary Survey Model) : 3.8079 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7487
Biowin6 (MITI Non-Linear Model): 0.8937
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7593
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): 17.7 Pa (0.133 mm Hg)
Log Koa (Koawin est ): 5.391
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.69E-007
Octanol/air (Koa) model: 6.04E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.11E-006
Mackay model : 1.35E-005
Octanol/air (Koa) model: 4.83E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.6443 E-12 cm3/molecule-sec
Half-Life = 1.005 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.058 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.82E-006 (Junge-Pankow, Mackay avg)
4.83E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 343.5 L/kg (MCI method)
Log Koc: 2.536 (MCI method)
Koc : 1582 L/kg (Kow method)
Log Koc: 3.199 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec
Kb Half-Life at pH 8: 120.916 days
Kb Half-Life at pH 7: 3.310 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.457 (BCF = 286.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7866 days (HL = 0.1635 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.829 (BCF = 67.5)
Log BAF Arnot-Gobas method (upper trophic) = 1.829 (BAF = 67.5)
log Kow used: 4.23 (estimated)
Volatilization from Water:
Henry LC: 0.00223 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.751 hours
Half-Life from Model Lake : 133.6 hours (5.565 days)
Removal In Wastewater Treatment:
Total removal: 64.56 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 34.35 percent
Total to Air: 29.93 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.87 24.1 1000
Water 26.7 360 1000
Soil 66.1 720 1000
Sediment 0.387 3.24e+003 0
Persistence Time: 245 hr