This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 006846-50-0
SMILES : O=C(OCC(C)(C)C(OC(=O)C(C)C)C(C)C)C(C)C
CHEM : Propanoic acid, 2-methyl-, 2,2-dimethyl-1-(1-methylethyl)-1,3-propane
diyl ester
MOL FOR: C16 H30 O4
MOL WT : 286.42
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 4.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 271.50 (Adapted Stein & Brown method)
Melting Pt (deg C): -30.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0085 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.13 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.9422
log Kow used: 4.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.457 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.42E-006 atm-m3/mole (9.55E-001 Pa-m3/mole)
Group Method: 1.07E-005 atm-m3/mole (1.08E+000 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: 3.400E-003 atm-m3/mole (3.445E+002 Pa-m3/mole)
VP: 0.0085 mm Hg (source: MPBPVP)
WS: 0.942 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.91 (KowWin est)
Log Kaw used: -3.414 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.324
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7756
Biowin2 (Non-Linear Model) : 0.9954
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6345 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7390 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4652
Biowin6 (MITI Non-Linear Model): 0.4340
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4284
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 (0.00874 mm Hg)
Log Koa (Koawin est ): 8.324
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.57E-006
Octanol/air (Koa) model: 5.18E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.3E-005
Mackay model : 0.000206
Octanol/air (Koa) model: 0.00412
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.4614 E-12 cm3/molecule-sec
Half-Life = 0.933 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.199 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000149 (Junge-Pankow, Mackay avg)
0.00412 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 490 L/kg (MCI method)
Log Koc: 2.690 (MCI method)
Koc : 3234 L/kg (Kow method)
Log Koc: 3.510 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.490E-002 L/mol-sec
Kb Half-Life at pH 8: 1.474 years
Kb Half-Life at pH 7: 14.745 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.907 (BCF = 807.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3616 days (HL = 0.04349 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.281 (BCF = 19.11)
Log BAF Arnot-Gobas method (upper trophic) = 1.281 (BAF = 19.11)
log Kow used: 4.91 (estimated)
Volatilization from Water:
Henry LC: 1.07E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 94.33 hours (3.93 days)
Half-Life from Model Lake : 1171 hours (48.79 days)
Removal In Wastewater Treatment:
Total removal: 74.70 percent
Total biodegradation: 0.66 percent
Total sludge adsorption: 73.92 percent
Total to Air: 0.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.85 22.4 1000
Water 18.6 900 1000
Soil 80 1.8e+003 1000
Sediment 0.503 8.1e+003 0
Persistence Time: 1.01e+003 hr