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CAS Num: 036653-82-4
SMILES : OCCCCCCCCCCCCCCCC
CHEM : 1-Hexadecanol
MOL FOR: C16 H34 O1
MOL WT : 242.45
------------------------------ 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) = 6.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 330.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 68.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.93E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00119 (Modified Grain method)
MP (exp database): 49.3 deg C
BP (exp database): 334 deg C
VP (exp database): 6.00E-06 mm Hg (8.00E-004 Pa) at 25 deg C
Subcooled liquid VP: 1.04E-005 mm Hg (25 deg C, exp database VP )
: 0.00139 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1495
log Kow used: 6.73 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.0411 mg/L (25 deg C)
Exper. Ref: ROBB,ID (1966)
Water Sol (Exper. database match) = 0.0412 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.072197 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.99E-004 atm-m3/mole (3.03E+001 Pa-m3/mole)
Group Method: 6.14E-004 atm-m3/mole (6.23E+001 Pa-m3/mole)
Exper Database: 4.65E-05 atm-m3/mole (4.71E+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: 1.906E-005 atm-m3/mole (1.931E+000 Pa-m3/mole)
VP: 8.93E-006 mm Hg (source: MPBPVP)
WS: 0.149 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.73 (KowWin est)
Log Kaw used: -2.721 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.451
Log Koa (experimental database): 9.900
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8993
Biowin2 (Non-Linear Model) : 0.9260
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1217 (weeks )
Biowin4 (Primary Survey Model) : 3.8965 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8936
Biowin6 (MITI Non-Linear Model): 0.9522
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9614
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): 0.00139 Pa (1.04E-005 mm Hg)
Log Koa (Exp database): 9.900
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00216
Octanol/air (Koa) model: 0.00195
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0725
Mackay model : 0.148
Octanol/air (Koa) model: 0.135
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.8466 E-12 cm3/molecule-sec
Half-Life = 0.449 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.382 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.11 (Junge-Pankow, Mackay avg)
0.135 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4658 L/kg (MCI method)
Log Koc: 3.668 (MCI method)
Koc : 1.723E+004 L/kg (Kow method)
Log Koc: 4.236 (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 = 2.736 (BCF = 544.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4914 days (HL = 3.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.771 (BCF = 590.5)
Log BAF Arnot-Gobas method (upper trophic) = 3.284 (BAF = 1923)
log Kow used: 6.73 (estimated)
Volatilization from Water:
Henry LC: 4.65E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 21.19 hours
Half-Life from Model Lake : 361.8 hours (15.07 days)
Removal In Wastewater Treatment:
Total removal: 93.68 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.90 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.03 10.8 1000
Water 22 360 1000
Soil 74.5 720 1000
Sediment 2.49 3.24e+003 0
Persistence Time: 470 hr