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CAS Number: 7390-81-0
SMILES : O(C1CCCCCCCCCCCCCCCC)C1
CHEM : Oxirane, hexadecyl-
MOL FOR: C18 H36 O1
MOL WT : 268.49
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 7.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 326.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 70.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000338 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0451 (Modified Grain method)
Subcooled liquid VP: 0.000909 mm Hg (25 deg C, Mod-Grain method)
: 0.121 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.004587
log Kow used: 7.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0052098 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.12E-002 atm-m3/mole (1.13E+003 Pa-m3/mole)
Group Method: 2.18E-002 atm-m3/mole (2.21E+003 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: 2.603E-002 atm-m3/mole (2.638E+003 Pa-m3/mole)
VP: 0.000338 mm Hg (source: MPBPVP)
WS: 0.00459 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.74 (KowWin est)
Log Kaw used: -0.339 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.079
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3808
Biowin2 (Non-Linear Model) : 0.0840
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8955 (weeks )
Biowin4 (Primary Survey Model) : 3.7197 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6887
Biowin6 (MITI Non-Linear Model): 0.7750
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4908
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.121 Pa (0.000909 mm Hg)
Log Koa (Koawin est ): 8.079
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.48E-005
Octanol/air (Koa) model: 2.94E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000893
Mackay model : 0.00198
Octanol/air (Koa) model: 0.00235
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.5970 E-12 cm3/molecule-sec
Half-Life = 0.495 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.943 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00143 (Junge-Pankow, Mackay avg)
0.00235 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.416E+004 L/kg (MCI method)
Log Koc: 4.645 (MCI method)
Koc : 1.305E+005 L/kg (Kow method)
Log Koc: 5.116 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.232E-001 L/mol-sec
Ka Half-Life at pH 7: 1.783 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.166 (BCF = 1464 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8805 days (HL = 7.595 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.385 (BCF = 242.4)
Log BAF Arnot-Gobas method (upper trophic) = 4.135 (BAF = 1.363e+004)
log Kow used: 7.74 (estimated)
Volatilization from Water:
Henry LC: 0.0112 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.758 hours
Half-Life from Model Lake : 156.6 hours (6.524 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.09 percent
Total to Air: 0.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.29 11.9 1000
Water 19.9 360 1000
Soil 72 720 1000
Sediment 6.83 3.24e+003 0
Persistence Time: 460 hr