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 Number: 238757-71-6
SMILES : O=C(O)C(C(C)CCCCC)C(C)C
CHEM : 3-methyl-2-propan-2-yloctanoate
MOL FOR: C12 H24 O2
MOL WT : 200.32
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 281.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 59.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00246 (Modified Grain method)
VP (Pa, 25 deg C) : 0.328 (Modified Grain method)
Subcooled liquid VP: 0.00511 mm Hg (25 deg C, Mod-Grain method)
: 0.681 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.007
log Kow used: 4.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 51.642 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.31E-006 atm-m3/mole (9.44E-001 Pa-m3/mole)
Group Method: 2.08E-005 atm-m3/mole (2.11E+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: 7.199E-005 atm-m3/mole (7.294E+000 Pa-m3/mole)
VP: 0.00246 mm Hg (source: MPBPVP)
WS: 9.01 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.78 (KowWin est)
Log Kaw used: -3.420 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.200
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8333
Biowin2 (Non-Linear Model) : 0.9341
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4194 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2134 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3446
Biowin6 (MITI Non-Linear Model): 0.3483
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0068
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): 0.681 Pa (0.00511 mm Hg)
Log Koa (Koawin est ): 8.200
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.4E-006
Octanol/air (Koa) model: 3.89E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000159
Mackay model : 0.000352
Octanol/air (Koa) model: 0.0031
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.0996 E-12 cm3/molecule-sec
Half-Life = 0.759 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.103 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000256 (Junge-Pankow, Mackay avg)
0.0031 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 231.5 L/kg (MCI method)
Log Koc: 2.364 (MCI method)
Koc : 630.5 L/kg (Kow method)
Log Koc: 2.800 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3354 days (HL = 2.165 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.892 (BCF = 779.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.898 (BAF = 790.7)
log Kow used: 4.78 (estimated)
Volatilization from Water:
Henry LC: 2.08E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 41.28 hours (1.72 days)
Half-Life from Model Lake : 569 hours (23.71 days)
Removal In Wastewater Treatment:
Total removal: 69.68 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 68.76 percent
Total to Air: 0.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.61 18.2 1000
Water 27.5 208 1000
Soil 69.7 416 1000
Sediment 0.234 1.87e+003 0
Persistence Time: 277 hr