SMILES : O=C(O)CCCCCCCCCCCCCC
CHEM : Pentadecanoic acid
CAS NUM: 001002-84-2
MOL FOR: C15 H30 O2
MOL WT : 242.41
------------------------------ 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) = 6.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 347.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 108.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000134 (Modified Grain method)
MP (exp database): 52.3 deg C
BP (exp database): 339.1 deg C
VP (exp database): 4.35E-07 mm Hg at 25 deg C
Subcooled liquid VP: 8.1E-007 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): 0.1925
log Kow used: 6.47 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 12 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.3251 mg/L
Wat Sol (Exper. database match) = 12.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Surfactants-anionic-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.18E-005 atm-m3/mole
Group Method: 2.62E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.220E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.47 (KowWin est)
Log Kaw used: -3.050 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.520
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8133
Biowin2 (Non-Linear Model) : 0.8863
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3264 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1526 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8150
Biowin6 (MITI Non-Linear Model): 0.9060
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9634
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): 0.000108 Pa (8.1E-007 mm Hg)
Log Koa (Koawin est ): 9.520
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0278
Octanol/air (Koa) model: 0.000813
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.501
Mackay model : 0.69
Octanol/air (Koa) model: 0.0611
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.2413 E-12 cm3/molecule-sec
Half-Life = 0.586 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.036 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.595 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1860
Log Koc: 3.270
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 = 1.750 (BCF = 56.23)
log Kow used: 6.47 (estimated)
Volatilization from Water:
Henry LC: 2.62E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 56.74 hours (2.364 days)
Half-Life from Model Lake : 527.4 hours (21.98 days)
Removal In Wastewater Treatment:
Total removal: 93.39 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.61 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 0.947 14.1 1000
Water 7.71 208 1000
Soil 33.7 416 1000
Sediment 57.6 1.87e+003 0
Persistence Time: 595 hr