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CAS Number: 13285-51-3
SMILES : CC(C)CCOC(CC(C)C)OCCC(C)C
CHEM :
MOL FOR: C15 H32 O2
MOL WT : 244.42
------------------------------ 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) = 5.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 254.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 2.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0344 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.58 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.6159
log Kow used: 5.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.1781 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.52E-003 atm-m3/mole (1.54E+002 Pa-m3/mole)
Group Method: 3.88E-003 atm-m3/mole (3.93E+002 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: 1.796E-002 atm-m3/mole (1.820E+003 Pa-m3/mole)
VP: 0.0344 mm Hg (source: MPBPVP)
WS: 0.616 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.40 (KowWin est)
Log Kaw used: -1.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.607
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0635
Biowin2 (Non-Linear Model) : 0.0007
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6417 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4756 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0348
Biowin6 (MITI Non-Linear Model): 0.0532
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6893
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.53 Pa (0.034 mm Hg)
Log Koa (Koawin est ): 6.607
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.62E-007
Octanol/air (Koa) model: 9.93E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.39E-005
Mackay model : 5.29E-005
Octanol/air (Koa) model: 7.94E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.3662 E-12 cm3/molecule-sec
Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.180 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.84E-005 (Junge-Pankow, Mackay avg)
7.94E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 959.3 L/kg (MCI method)
Log Koc: 2.982 (MCI method)
Koc : 5380 L/kg (Kow method)
Log Koc: 3.731 (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 = 3.233 (BCF = 1709 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2773 days (HL = 1.894 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.863 (BCF = 729.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.883 (BAF = 763.4)
log Kow used: 5.40 (estimated)
Volatilization from Water:
Henry LC: 0.00152 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.198 hours
Half-Life from Model Lake : 155.1 hours (6.461 days)
Removal In Wastewater Treatment:
Total removal: 88.07 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 83.21 percent
Total to Air: 4.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.914 6.36 1000
Water 14.5 900 1000
Soil 83.8 1.8e+003 1000
Sediment 0.762 8.1e+003 0
Persistence Time: 600 hr