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CAS Number: 68757-58-4
SMILES : O=C(OCCOCCCCCC)C(C)(C)C
CHEM : Propanoic acid, 2,2-dimethyl-, 2-(hexyloxy)ethyl ester
MOL FOR: C13 H26 O3
MOL WT : 230.35
------------------------------ 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) = 3.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 265.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 35.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00954 (Modified Grain method)
VP (Pa, 25 deg C) : 1.27 (Modified Grain method)
Subcooled liquid VP: 0.0119 mm Hg (25 deg C, Mod-Grain method)
: 1.59 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 13.7
log Kow used: 3.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 69.244 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.63E-005 atm-m3/mole (2.66E+000 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.111E-004 atm-m3/mole (2.139E+001 Pa-m3/mole)
VP: 0.00954 mm Hg (source: MPBPVP)
WS: 13.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.92 (KowWin est)
Log Kaw used: -2.969 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.889
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3892
Biowin2 (Non-Linear Model) : 0.6244
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9079 (weeks )
Biowin4 (Primary Survey Model) : 3.8502 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7872
Biowin6 (MITI Non-Linear Model): 0.8453
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0376
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): 1.59 Pa (0.0119 mm Hg)
Log Koa (Koawin est ): 6.889
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.89E-006
Octanol/air (Koa) model: 1.9E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.83E-005
Mackay model : 0.000151
Octanol/air (Koa) model: 0.000152
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.5186 E-12 cm3/molecule-sec
Half-Life = 0.436 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.235 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00011 (Junge-Pankow, Mackay avg)
0.000152 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 214.4 L/kg (MCI method)
Log Koc: 2.331 (MCI method)
Koc : 865.3 L/kg (Kow method)
Log Koc: 2.937 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.273E-002 L/mol-sec
Kb Half-Life at pH 8: 1.726 years
Kb Half-Life at pH 7: 17.258 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.251 (BCF = 178.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8224 days (HL = 0.1505 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.778 (BCF = 60.05)
Log BAF Arnot-Gobas method (upper trophic) = 1.779 (BAF = 60.05)
log Kow used: 3.92 (estimated)
Volatilization from Water:
Henry LC: 2.63E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 35.34 hours (1.472 days)
Half-Life from Model Lake : 512.7 hours (21.36 days)
Removal In Wastewater Treatment:
Total removal: 27.44 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 26.11 percent
Total to Air: 1.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.1 10.5 1000
Water 25.2 360 1000
Soil 73.4 720 1000
Sediment 0.253 3.24e+003 0
Persistence Time: 438 hr