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CAS Number: 6920-24-7
SMILES : OCC(O)CCCCCCCCCCCCCC
CHEM :
MOL FOR: C16 H34 O2
MOL WT : 258.45
------------------------------ 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) = 5.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 364.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 101.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.71E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.28E-005 (Modified Grain method)
Subcooled liquid VP: 9.45E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000126 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3487
log Kow used: 5.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.1334 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.90E-006 atm-m3/mole (7.00E-001 Pa-m3/mole)
Group Method: 1.17E-008 atm-m3/mole (1.19E-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: 1.668E-007 atm-m3/mole (1.690E-002 Pa-m3/mole)
VP: 1.71E-007 mm Hg (source: MPBPVP)
WS: 0.349 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.60 (KowWin est)
Log Kaw used: -3.550 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.150
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0504
Biowin2 (Non-Linear Model) : 0.9683
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2463 (weeks )
Biowin4 (Primary Survey Model) : 4.0028 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9071
Biowin6 (MITI Non-Linear Model): 0.9528
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9023
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): 0.000126 Pa (9.45E-007 mm Hg)
Log Koa (Koawin est ): 9.150
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0238
Octanol/air (Koa) model: 0.000347
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.462
Mackay model : 0.656
Octanol/air (Koa) model: 0.027
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.8461 E-12 cm3/molecule-sec
Half-Life = 0.326 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.908 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.559 (Junge-Pankow, Mackay avg)
0.027 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 359.4 L/kg (MCI method)
Log Koc: 2.556 (MCI method)
Koc : 1584 L/kg (Kow method)
Log Koc: 3.200 (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 = 1.989 (BCF = 97.52 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1745 days (HL = 0.6691 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.416 (BCF = 260.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.420 (BAF = 263)
log Kow used: 5.60 (estimated)
Volatilization from Water:
Henry LC: 6.9E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 138.1 hours (5.752 days)
Half-Life from Model Lake : 1641 hours (68.37 days)
Removal In Wastewater Treatment:
Total removal: 89.42 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.65 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.613 7.81 1000
Water 23.5 360 1000
Soil 75.5 720 1000
Sediment 0.347 3.24e+003 0
Persistence Time: 495 hr