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CAS Number: 85763-57-1
SMILES : OCCCCCCCCCCC(C)C
CHEM :
MOL FOR: C13 H28 O1
MOL WT : 200.37
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 5.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 279.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000462 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0615 (Modified Grain method)
Subcooled liquid VP: 0.000503 mm Hg (25 deg C, Mod-Grain method)
: 0.067 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.237
log Kow used: 5.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.0835 mg/L
ECOSAR Class Program (ECOSAR v1.11):
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: 2.62E-004 atm-m3/mole (2.66E+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: 2.326E-005 atm-m3/mole (2.357E+000 Pa-m3/mole)
VP: 0.000462 mm Hg (source: MPBPVP)
WS: 5.24 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.19 (KowWin est)
Log Kaw used: -2.281 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.471
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8109
Biowin2 (Non-Linear Model) : 0.7827
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9164 (weeks )
Biowin4 (Primary Survey Model) : 3.6881 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7215
Biowin6 (MITI Non-Linear Model): 0.8786
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9038
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): 0.0671 Pa (0.000503 mm Hg)
Log Koa (Koawin est ): 7.471
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.47E-005
Octanol/air (Koa) model: 7.26E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00161
Mackay model : 0.00357
Octanol/air (Koa) model: 0.000581
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.5991 E-12 cm3/molecule-sec
Half-Life = 0.546 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.549 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00259 (Junge-Pankow, Mackay avg)
0.000581 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 647.3 L/kg (MCI method)
Log Koc: 2.811 (MCI method)
Koc : 2423 L/kg (Kow method)
Log Koc: 3.384 (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 = 1.715 (BCF = 51.92 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0227 days (HL = 1.054 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.623 (BCF = 419.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.627 (BAF = 423.7)
log Kow used: 5.19 (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: 83.14 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 81.68 percent
Total to Air: 0.76 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.56 13.1 1000
Water 21 360 1000
Soil 76.9 720 1000
Sediment 0.509 3.24e+003 0
Persistence Time: 428 hr