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CAS Number: 21987-21-3
SMILES : OCCCCCCCCCCCC(C)C
CHEM : 1-TRIDECANOL, 12-METHYL-
MOL FOR: C14 H30 O1
MOL WT : 214.39
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 5.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 294.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000188 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0251 (Modified Grain method)
MP (exp database): 10.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.686
log Kow used: 5.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2688 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: 3.70E-004 atm-m3/mole (3.75E+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: 3.146E-005 atm-m3/mole (3.187E+000 Pa-m3/mole)
VP: 0.000188 mm Hg (source: MPBPVP)
WS: 1.69 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.68 (KowWin est)
Log Kaw used: -2.158 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.838
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8042
Biowin2 (Non-Linear Model) : 0.7469
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8854 (weeks )
Biowin4 (Primary Survey Model) : 3.6679 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7292
Biowin6 (MITI Non-Linear Model): 0.8812
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9297
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): 0.0251 Pa (0.000188 mm Hg)
Log Koa (Koawin est ): 7.838
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00012
Octanol/air (Koa) model: 1.69E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0043
Mackay model : 0.00948
Octanol/air (Koa) model: 0.00135
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.0121 E-12 cm3/molecule-sec
Half-Life = 0.509 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.108 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00689 (Junge-Pankow, Mackay avg)
0.00135 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1180 L/kg (MCI method)
Log Koc: 3.072 (MCI method)
Koc : 4523 L/kg (Kow method)
Log Koc: 3.655 (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 v3.01):
Log BCF from regression-based method = 2.039 (BCF = 109.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1619 days (HL = 1.452 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.738 (BCF = 547.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.760 (BAF = 575.9)
log Kow used: 5.68 (estimated)
Volatilization from Water:
Henry LC: 0.00017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.537 hours
Half-Life from Model Lake : 194.1 hours (8.087 days)
Removal In Wastewater Treatment:
Total removal: 90.24 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 89.15 percent
Total to Air: 0.34 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.48 12.2 1000
Water 19.9 360 1000
Soil 77.8 720 1000
Sediment 0.796 3.24e+003 0
Persistence Time: 431 hr