SMILES : OCCCCCCCCCC
CHEM : 1-Decanol
CAS NUM: 000112-30-1
MOL FOR: C10 H22 O1
MOL WT : 158.29
------------------------------ 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) = 3.79
Log Kow (Exper. database match) = 4.57
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 238.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 7.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0109 (Mean VP of Antoine & Grain methods)
MP (exp database): 6.9 deg C
BP (exp database): 231.1 deg C
VP (exp database): 8.51E-03 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 28.21
log Kow used: 4.57 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 37 mg/L (25 deg C)
Exper. Ref: BARTON,AFM (1984)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 78.606 mg/L
Wat Sol (Exper. database match) = 37.00
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 : 5.47E-005 atm-m3/mole
Group Method: 7.73E-005 atm-m3/mole
Exper Database: 3.20E-05 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 8.048E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.57 (exp database)
Log Kaw used: -2.883 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.453
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9393
Biowin2 (Non-Linear Model) : 0.9764
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3077 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0179 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8475
Biowin6 (MITI Non-Linear Model): 0.9451
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8055
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): 1.13 Pa (0.00851 mm Hg)
Log Koa (Koawin est ): 7.453
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.64E-006
Octanol/air (Koa) model: 6.97E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.55E-005
Mackay model : 0.000211
Octanol/air (Koa) model: 0.000557
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.3683 E-12 cm3/molecule-sec
Half-Life = 0.696 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.352 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000153 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 96.17
Log Koc: 1.983
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 = 1.819 (BCF = 65.9)
log Kow used: 4.57 (expkow database)
Volatilization from Water:
Henry LC: 3.2E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 38.2 hours (1.592 days)
Half-Life from Model Lake : 370.6 hours (15.44 days)
Removal In Wastewater Treatment:
Total removal: 60.05 percent
Total biodegradation: 0.54 percent
Total sludge adsorption: 58.86 percent
Total to Air: 0.64 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.28 16.7 1000
Water 23.9 208 1000
Soil 67.2 416 1000
Sediment 6.67 1.87e+003 0
Persistence Time: 298 hr