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CAS Number: 55955-74-3
SMILES : O=C(OC)C(C)CCCCCC(C)CCC
CHEM : UNDECANOIC ACID, 2,8-DIMETHYL-, METHYL ESTER
MOL FOR: C14 H28 O2
MOL WT : 228.38
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 5.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 261.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0147 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.96 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4848
log Kow used: 5.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2088 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.96E-003 atm-m3/mole (4.01E+002 Pa-m3/mole)
Group Method: 9.74E-003 atm-m3/mole (9.87E+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: 9.112E-003 atm-m3/mole (9.232E+002 Pa-m3/mole)
VP: 0.0147 mm Hg (source: MPBPVP)
WS: 0.485 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.63 (KowWin est)
Log Kaw used: -0.791 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.421
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8130
Biowin2 (Non-Linear Model) : 0.9791
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8347 (weeks )
Biowin4 (Primary Survey Model) : 3.7472 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6227
Biowin6 (MITI Non-Linear Model): 0.7796
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5399
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): 1.96 Pa (0.0147 mm Hg)
Log Koa (Koawin est ): 6.421
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.53E-006
Octanol/air (Koa) model: 6.47E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.53E-005
Mackay model : 0.000122
Octanol/air (Koa) model: 5.18E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.0213 E-12 cm3/molecule-sec
Half-Life = 0.763 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.154 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.89E-005 (Junge-Pankow, Mackay avg)
5.18E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1868 L/kg (MCI method)
Log Koc: 3.271 (MCI method)
Koc : 9411 L/kg (Kow method)
Log Koc: 3.974 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec
Kb Half-Life at pH 8: 173.333 days
Kb Half-Life at pH 7: 4.746 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.006 (BCF = 101.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3862 days (HL = 0.411 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.206 (BCF = 160.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.207 (BAF = 161.2)
log Kow used: 5.63 (estimated)
Volatilization from Water:
Henry LC: 0.00974 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.633 hours
Half-Life from Model Lake : 144.5 hours (6.022 days)
Removal In Wastewater Treatment:
Total removal: 92.57 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 79.94 percent
Total to Air: 12.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.14 18.3 1000
Water 24.1 360 1000
Soil 69.3 720 1000
Sediment 1.45 3.24e+003 0
Persistence Time: 261 hr