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CAS Num: 000112-70-9
SMILES : OCCCCCCCCCCCCC
CHEM : 1-Tridecanol
MOL FOR: C13 H28 O1
MOL WT : 200.37
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 5.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 288.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 31.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000237 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0316 (Modified Grain method)
MP (exp database): 32.5 deg C
BP (exp database): 152 @ 14 mm Hg deg C
VP (exp database): 4.36E-04 mm Hg (5.81E-002 Pa) at 25 deg C
Subcooled liquid VP: 0.000517 mm Hg (25 deg C, exp database VP )
: 0.069 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.533
log Kow used: 5.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.4366 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.28E-004 atm-m3/mole (1.30E+001 Pa-m3/mole)
Group Method: 2.18E-004 atm-m3/mole (2.21E+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: 1.378E-005 atm-m3/mole (1.397E+000 Pa-m3/mole)
VP: 0.000237 mm Hg (source: MPBPVP)
WS: 4.53 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.26 (KowWin est)
Log Kaw used: -2.281 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.541
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9193
Biowin2 (Non-Linear Model) : 0.9579
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2147 (weeks )
Biowin4 (Primary Survey Model) : 3.9572 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8706
Biowin6 (MITI Non-Linear Model): 0.9488
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8834
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): 0.0689 Pa (0.000517 mm Hg)
Log Koa (Koawin est ): 7.541
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.35E-005
Octanol/air (Koa) model: 8.53E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00157
Mackay model : 0.00347
Octanol/air (Koa) model: 0.000682
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.6075 E-12 cm3/molecule-sec
Half-Life = 0.546 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.546 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00252 (Junge-Pankow, Mackay avg)
0.000682 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 769.6 L/kg (MCI method)
Log Koc: 2.886 (MCI method)
Koc : 2649 L/kg (Kow method)
Log Koc: 3.423 (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 = 1.764 (BCF = 58.06 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0739 days (HL = 1.186 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.672 (BCF = 469.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.677 (BAF = 475.8)
log Kow used: 5.26 (estimated)
Volatilization from Water:
Henry LC: 0.000128 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.919 hours
Half-Life from Model Lake : 205.1 hours (8.545 days)
Removal In Wastewater Treatment:
Total removal: 84.60 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 83.23 percent
Total to Air: 0.66 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.54 13.1 1000
Water 20.9 360 1000
Soil 77 720 1000
Sediment 0.583 3.24e+003 0
Persistence Time: 431 hr