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CAS Num: 000112-72-1
SMILES : OCCCCCCCCCCCCCC
CHEM : 1-Tetradecanol
MOL FOR: C14 H30 O1
MOL WT : 214.39
------------------------------ 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) = 5.75
Log Kow (Exper. database match) = 6.03
Exper. Ref: BURKHARD,LP ET AL. (1985B)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 303.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 49.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000201 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0269 (Modified Grain method)
MP (exp database): 39.5 deg C
BP (exp database): 289 deg C
VP (exp database): 1.10E-04 mm Hg (1.47E-002 Pa) at 25 deg C
Subcooled liquid VP: 0.000153 mm Hg (25 deg C, exp database VP )
: 0.0204 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.8449
log Kow used: 6.03 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.191 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.7571 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.70E-004 atm-m3/mole (1.72E+001 Pa-m3/mole)
Group Method: 3.08E-004 atm-m3/mole (3.12E+001 Pa-m3/mole)
Exper Database: 1.60E-04 atm-m3/mole (1.62E+001 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: 6.711E-005 atm-m3/mole (6.800E+000 Pa-m3/mole)
VP: 0.000201 mm Hg (source: MPBPVP)
WS: 0.845 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.03 (exp database)
Log Kaw used: -2.184 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.214
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9126
Biowin2 (Non-Linear Model) : 0.9491
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1837 (weeks )
Biowin4 (Primary Survey Model) : 3.9369 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8783
Biowin6 (MITI Non-Linear Model): 0.9499
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9094
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): 0.0204 Pa (0.000153 mm Hg)
Log Koa (Koawin est ): 8.214
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000147
Octanol/air (Koa) model: 4.02E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00528
Mackay model : 0.0116
Octanol/air (Koa) model: 0.0032
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.0205 E-12 cm3/molecule-sec
Half-Life = 0.509 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.106 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00846 (Junge-Pankow, Mackay avg)
0.0032 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1403 L/kg (MCI method)
Log Koc: 3.147 (MCI method)
Koc : 7064 L/kg (Kow method)
Log Koc: 3.849 (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 = 2.271 (BCF = 186.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2985 days (HL = 1.989 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.826 (BCF = 670.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.910 (BAF = 812.7)
log Kow used: 6.03 (expkow database)
Volatilization from Water:
Henry LC: 0.00016 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 6.852 hours
Half-Life from Model Lake : 197.5 hours (8.23 days)
Removal In Wastewater Treatment:
Total removal: 92.30 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.39 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 1.45 12.2 1000
Water 20.1 360 1000
Soil 77.6 720 1000
Sediment 0.907 3.24e+003 0
Persistence Time: 435 hr