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CAS Num: 068391-29-7
SMILES : O=CC(C(CC(C)(C)C)C)C
CHEM : Hexanal, 2,3,5,5-tetramethyl-
MOL FOR: C10 H20 O1
MOL WT : 156.27
------------------------------ 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) = 3.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 171.64 (Adapted Stein & Brown method)
Melting Pt (deg C): -34.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.44 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 193 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 72.3
log Kow used: 3.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 591.03 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.54E-004 atm-m3/mole (6.63E+001 Pa-m3/mole)
Group Method: 2.13E-003 atm-m3/mole (2.16E+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: 4.095E-003 atm-m3/mole (4.150E+002 Pa-m3/mole)
VP: 1.44 mm Hg (source: MPBPVP)
WS: 72.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.50 (KowWin est)
Log Kaw used: -1.573 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.073
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7738
Biowin2 (Non-Linear Model) : 0.9981
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6640 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6655 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6764
Biowin6 (MITI Non-Linear Model): 0.8152
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0792
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): 175 Pa (1.31 mm Hg)
Log Koa (Koawin est ): 5.073
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.72E-008
Octanol/air (Koa) model: 2.9E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.2E-007
Mackay model : 1.37E-006
Octanol/air (Koa) model: 2.32E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.4683 E-12 cm3/molecule-sec
Half-Life = 0.310 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.724 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.97E-007 (Junge-Pankow, Mackay avg)
2.32E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 33.99 L/kg (MCI method)
Log Koc: 1.531 (MCI method)
Koc : 428.3 L/kg (Kow method)
Log Koc: 2.632 (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 = 1.979 (BCF = 95.38 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0453 days (HL = 0.9009 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.251 (BCF = 178.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.252 (BAF = 178.4)
log Kow used: 3.50 (estimated)
Volatilization from Water:
Henry LC: 0.00213 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.619 hours
Half-Life from Model Lake : 122.5 hours (5.103 days)
Removal In Wastewater Treatment:
Total removal: 51.43 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 10.17 percent
Total to Air: 41.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.04 7.45 1000
Water 63.8 900 1000
Soil 30 1.8e+003 1000
Sediment 0.225 8.1e+003 0
Persistence Time: 134 hr