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CAS Number: 10203-33-5
SMILES : OC(CCCC)CCCCCCC
CHEM : 5-DODECANOL
MOL FOR: C12 H26 O1
MOL WT : 186.34
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 257.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 17.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0133 (Modified Grain method)
VP (Pa, 25 deg C) : 1.77 (Modified Grain method)
MP (exp database): 30 deg C
BP (exp database): 225 deg C
Subcooled liquid VP: 0.0147 mm Hg (25 deg C, Mod-Grain method)
: 1.96 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 16.18
log Kow used: 4.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.078 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.63E-005 atm-m3/mole (9.76E+000 Pa-m3/mole)
Group Method: 2.56E-004 atm-m3/mole (2.60E+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: 2.015E-004 atm-m3/mole (2.042E+001 Pa-m3/mole)
VP: 0.0133 mm Hg (source: MPBPVP)
WS: 16.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.70 (KowWin est)
Log Kaw used: -2.405 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.105
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0344
Biowin2 (Non-Linear Model) : 0.9943
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5440 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2465 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7138
Biowin6 (MITI Non-Linear Model): 0.8760
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2423
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): 1.96 Pa (0.0147 mm Hg)
Log Koa (Koawin est ): 7.105
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.53E-006
Octanol/air (Koa) model: 3.13E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.53E-005
Mackay model : 0.000122
Octanol/air (Koa) model: 0.00025
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.9361 E-12 cm3/molecule-sec
Half-Life = 0.466 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.596 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.89E-005 (Junge-Pankow, Mackay avg)
0.00025 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 371.8 L/kg (MCI method)
Log Koc: 2.570 (MCI method)
Koc : 1298 L/kg (Kow method)
Log Koc: 3.113 (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 = 1.391 (BCF = 24.62 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0482 days (HL = 0.895 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.544 (BCF = 349.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.545 (BAF = 350.7)
log Kow used: 4.70 (estimated)
Volatilization from Water:
Henry LC: 9.63E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.692 hours
Half-Life from Model Lake : 220.2 hours (9.175 days)
Removal In Wastewater Treatment:
Total removal: 66.79 percent
Total biodegradation: 0.58 percent
Total sludge adsorption: 64.74 percent
Total to Air: 1.46 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.03 11.2 1000
Water 25.5 208 1000
Soil 72.2 416 1000
Sediment 0.299 1.87e+003 0
Persistence Time: 265 hr