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: 114119-97-0
SMILES : CC(CCC(C)C(=O))CC(C)(C)C
CHEM : 2,5,7,7-tetramethyloctanal
MOL FOR: C12 H24 O1
MOL WT : 184.32
------------------------------ 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) = 4.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 212.15 (Adapted Stein & Brown method)
Melting Pt (deg C): -11.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.196 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 26.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.723
log Kow used: 4.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 58.787 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.15E-003 atm-m3/mole (1.17E+002 Pa-m3/mole)
Group Method: 4.25E-003 atm-m3/mole (4.31E+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: 6.155E-003 atm-m3/mole (6.237E+002 Pa-m3/mole)
VP: 0.196 mm Hg (source: MPBPVP)
WS: 7.72 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.49 (KowWin est)
Log Kaw used: -1.328 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.818
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7605
Biowin2 (Non-Linear Model) : 0.9971
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6020 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6250 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6917
Biowin6 (MITI Non-Linear Model): 0.8225
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0272
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): 24.1 Pa (0.181 mm Hg)
Log Koa (Koawin est ): 5.818
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.24E-007
Octanol/air (Koa) model: 1.61E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.49E-006
Mackay model : 9.94E-006
Octanol/air (Koa) model: 1.29E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.9906 E-12 cm3/molecule-sec
Half-Life = 0.315 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.776 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.22E-006 (Junge-Pankow, Mackay avg)
1.29E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 110.6 L/kg (MCI method)
Log Koc: 2.044 (MCI method)
Koc : 1511 L/kg (Kow method)
Log Koc: 3.179 (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 = 2.628 (BCF = 424.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2330 days (HL = 1.71 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.766 (BCF = 583.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.768 (BAF = 585.9)
log Kow used: 4.49 (estimated)
Volatilization from Water:
Henry LC: 0.00425 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.572 hours
Half-Life from Model Lake : 131 hours (5.458 days)
Removal In Wastewater Treatment:
Total removal: 77.77 percent
Total biodegradation: 0.31 percent
Total sludge adsorption: 43.92 percent
Total to Air: 33.55 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.71 7.55 1000
Water 56.9 900 1000
Soil 36.9 1.8e+003 1000
Sediment 0.412 8.1e+003 0
Persistence Time: 144 hr