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CAS Number: 83797-45-9
SMILES : C=CCCCCCCCCCCCC(CC(CO)O)O
CHEM :
MOL FOR: C17 H34 O3
MOL WT : 286.46
------------------------------ 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) = 4.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 407.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 141.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.25E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.67E-007 (Modified Grain method)
Subcooled liquid VP: 1.88E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.51E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.478
log Kow used: 4.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 42.484 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.50E-007 atm-m3/mole (2.53E-002 Pa-m3/mole)
Group Method: 9.96E-014 atm-m3/mole (1.01E-008 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: 1.901E-010 atm-m3/mole (1.927E-005 Pa-m3/mole)
VP: 1.25E-009 mm Hg (source: MPBPVP)
WS: 2.48 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.42 (KowWin est)
Log Kaw used: -4.991 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.411
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0874
Biowin2 (Non-Linear Model) : 0.9084
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0460 (weeks )
Biowin4 (Primary Survey Model) : 3.8228 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9030
Biowin6 (MITI Non-Linear Model): 0.9392
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0200
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): 2.51E-006 Pa (1.88E-008 mm Hg)
Log Koa (Koawin est ): 9.411
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.2
Octanol/air (Koa) model: 0.000632
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.977
Mackay model : 0.99
Octanol/air (Koa) model: 0.0482
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.9784 E-12 cm3/molecule-sec
Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.888 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.984 (Junge-Pankow, Mackay avg)
0.0482 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1051 L/kg (MCI method)
Log Koc: 3.022 (MCI method)
Koc : 352.4 L/kg (Kow method)
Log Koc: 2.547 (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 = 1.208 (BCF = 16.15 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8698 days (HL = 0.135 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.755 (BCF = 56.88)
Log BAF Arnot-Gobas method (upper trophic) = 1.755 (BAF = 56.88)
log Kow used: 4.42 (estimated)
Volatilization from Water:
Henry LC: 2.5E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3965 hours (165.2 days)
Half-Life from Model Lake : 4.34E+004 hours (1808 days)
Removal In Wastewater Treatment:
Total removal: 51.76 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 51.27 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 0.264 3.24 1000
Water 23.2 360 1000
Soil 75.7 720 1000
Sediment 0.856 3.24e+003 0
Persistence Time: 500 hr