SMILES : OCCCCCCCCCCCCCCC
CHEM : 1-Pentadecanol
CAS NUM: 000629-76-5
MOL FOR: C15 H32 O1
MOL WT : 228.42
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 6.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 317.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 59.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.84E-005 (Modified Grain method)
MP (exp database): 45-46 deg C
VP (exp database): 3.85E-05 mm Hg at 25 deg C
Subcooled liquid VP: 6.07E-005 mm Hg (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.468
log Kow used: 6.24 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.103 mg/L (25 deg C)
Exper. Ref: BARTON,AFM (1984)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.23424 mg/L
Wat Sol (Exper. database match) = 0.10
Exper. Ref: BARTON,AFM (1984)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.25E-004 atm-m3/mole
Group Method: 4.35E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.824E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.24 (KowWin est)
Log Kaw used: -2.036 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.276
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9060
Biowin2 (Non-Linear Model) : 0.9386
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1527 (weeks )
Biowin4 (Primary Survey Model) : 3.9167 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8860
Biowin6 (MITI Non-Linear Model): 0.9511
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9354
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): 0.00809 Pa (6.07E-005 mm Hg)
Log Koa (Koawin est ): 8.276
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000371
Octanol/air (Koa) model: 4.63E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0132
Mackay model : 0.0288
Octanol/air (Koa) model: 0.00369
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.4336 E-12 cm3/molecule-sec
Half-Life = 0.477 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.721 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.021 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2053
Log Koc: 3.312
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.607 (BCF = 404.8)
log Kow used: 6.24 (estimated)
Volatilization from Water:
Henry LC: 0.000225 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 10.32 hours
Half-Life from Model Lake : 186.5 hours (7.769 days)
Removal In Wastewater Treatment:
Total removal: 92.97 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.07 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.524 11.4 1000
Water 5.93 360 1000
Soil 35.6 720 1000
Sediment 58 3.24e+003 0
Persistence Time: 979 hr