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CAS Number: 66577-59-1
SMILES : C(CCCCCCCCO)CCCCCCCCO
CHEM :
MOL FOR: C17 H36 O2
MOL WT : 272.48
------------------------------ 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) = 6.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 386.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 120.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.24E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.98E-006 (Modified Grain method)
Subcooled liquid VP: 2E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.67E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.09576
log Kow used: 6.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.5724 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.16E-006 atm-m3/mole (9.29E-001 Pa-m3/mole)
Group Method: 9.96E-009 atm-m3/mole (1.01E-003 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: 8.387E-008 atm-m3/mole (8.498E-003 Pa-m3/mole)
VP: 2.24E-008 mm Hg (source: MPBPVP)
WS: 0.0958 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.17 (KowWin est)
Log Kaw used: -3.427 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.597
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9353
Biowin2 (Non-Linear Model) : 0.7982
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9170 (weeks )
Biowin4 (Primary Survey Model) : 3.7135 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0639
Biowin6 (MITI Non-Linear Model): 0.9815
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.5434
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): 2.67E-005 Pa (2E-007 mm Hg)
Log Koa (Koawin est ): 9.597
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.112
Octanol/air (Koa) model: 0.000971
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.803
Mackay model : 0.9
Octanol/air (Koa) model: 0.072
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.5175 E-12 cm3/molecule-sec
Half-Life = 0.362 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.348 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.851 (Junge-Pankow, Mackay avg)
0.072 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 744 L/kg (MCI method)
Log Koc: 2.872 (MCI method)
Koc : 3274 L/kg (Kow method)
Log Koc: 3.515 (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 = 2.362 (BCF = 229.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0524 days (HL = 0.8864 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.455 (BCF = 285.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.481 (BAF = 302.4)
log Kow used: 6.17 (estimated)
Volatilization from Water:
Henry LC: 9.16E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 107.2 hours (4.466 days)
Half-Life from Model Lake : 1308 hours (54.49 days)
Removal In Wastewater Treatment:
Total removal: 92.76 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.98 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.57 8.7 1000
Water 21.7 360 1000
Soil 77.1 720 1000
Sediment 0.555 3.24e+003 0
Persistence Time: 529 hr