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CAS Number: 60209-82-7
SMILES : O=C(C(C)(C)C)OCCCCCCCC(C)C
CHEM : Propanoic acid, 2,2-dimethyl-, isodecyl ester
MOL FOR: C15 H30 O2
MOL WT : 242.41
------------------------------ 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) = 6.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 271.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00788 (Modified Grain method)
VP (Pa, 25 deg C) : 1.05 (Modified Grain method)
Subcooled liquid VP: 0.00876 mm Hg (25 deg C, Mod-Grain method)
: 1.17 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1667
log Kow used: 6.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.5472 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.25E-003 atm-m3/mole (5.32E+002 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: 1.508E-002 atm-m3/mole (1.528E+003 Pa-m3/mole)
VP: 0.00788 mm Hg (source: MPBPVP)
WS: 0.167 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.08 (KowWin est)
Log Kaw used: -0.668 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.748
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6224
Biowin2 (Non-Linear Model) : 0.8725
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5916 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5735 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6996
Biowin6 (MITI Non-Linear Model): 0.7985
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2919
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.17 Pa (0.00876 mm Hg)
Log Koa (Koawin est ): 6.748
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.57E-006
Octanol/air (Koa) model: 1.37E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.28E-005
Mackay model : 0.000205
Octanol/air (Koa) model: 0.00011
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.5390 E-12 cm3/molecule-sec
Half-Life = 0.790 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.480 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000149 (Junge-Pankow, Mackay avg)
0.00011 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2446 L/kg (MCI method)
Log Koc: 3.388 (MCI method)
Koc : 1.669E+004 L/kg (Kow method)
Log Koc: 4.223 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.958E-003 L/mol-sec
Kb Half-Life at pH 8: 4.430 years
Kb Half-Life at pH 7: 44.299 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.305 (BCF = 202 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1449 days (HL = 0.7164 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.383 (BCF = 241.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.397 (BAF = 249.4)
log Kow used: 6.08 (estimated)
Volatilization from Water:
Henry LC: 0.00525 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.762 hours
Half-Life from Model Lake : 149.8 hours (6.241 days)
Removal In Wastewater Treatment:
Total removal: 93.02 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 89.25 percent
Total to Air: 3.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.65 19 1000
Water 15.1 900 1000
Soil 80.3 1.8e+003 1000
Sediment 1.98 8.1e+003 0
Persistence Time: 552 hr