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CAS Number: 62028-96-0
SMILES : O=CCCCCCCCCCCCCC(C)C
CHEM :
MOL FOR: C16 H32 O1
MOL WT : 240.43
------------------------------ 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) = 6.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 306.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 34.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00115 (Modified Grain method)
VP (Pa, 25 deg C) : 0.153 (Modified Grain method)
Subcooled liquid VP: 0.00139 mm Hg (25 deg C, Mod-Grain method)
: 0.185 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.05748
log Kow used: 6.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.13219 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.58E-003 atm-m3/mole (3.63E+002 Pa-m3/mole)
Group Method: 9.09E-003 atm-m3/mole (9.21E+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: 6.329E-003 atm-m3/mole (6.413E+002 Pa-m3/mole)
VP: 0.00115 mm Hg (source: MPBPVP)
WS: 0.0575 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.64 (KowWin est)
Log Kaw used: -0.835 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.475
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9177
Biowin2 (Non-Linear Model) : 0.9989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6902 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6975 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9514
Biowin6 (MITI Non-Linear Model): 0.9684
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9455
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): 0.185 Pa (0.00139 mm Hg)
Log Koa (Koawin est ): 7.475
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.62E-005
Octanol/air (Koa) model: 7.33E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000584
Mackay model : 0.00129
Octanol/air (Koa) model: 0.000586
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.9532 E-12 cm3/molecule-sec
Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.988 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000939 (Junge-Pankow, Mackay avg)
0.000586 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2024 L/kg (MCI method)
Log Koc: 3.306 (MCI method)
Koc : 2.337E+004 L/kg (Kow method)
Log Koc: 4.369 (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 v3.01):
Log BCF from regression-based method = 2.671 (BCF = 469 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7216 days (HL = 5.268 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.039 (BCF = 1094)
Log BAF Arnot-Gobas method (upper trophic) = 3.810 (BAF = 6458)
log Kow used: 6.64 (estimated)
Volatilization from Water:
Henry LC: 0.00909 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.682 hours
Half-Life from Model Lake : 148.4 hours (6.182 days)
Removal In Wastewater Treatment:
Total removal: 93.84 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 91.58 percent
Total to Air: 1.51 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.47 5.98 1000
Water 22.6 900 1000
Soil 73.8 1.8e+003 1000
Sediment 2.12 8.1e+003 0
Persistence Time: 393 hr