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CAS Number: 78053-99-3
SMILES : CCCCCC1CCC(O1)O
CHEM : 5-pentyltetrahydro-2-furanol
MOL FOR: C9 H18 O2
MOL WT : 158.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 238.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 18.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00666 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.889 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6804
log Kow used: 1.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13687 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.27E-008 atm-m3/mole (1.29E-003 Pa-m3/mole)
Group Method: 5.73E-007 atm-m3/mole (5.81E-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: 2.038E-007 atm-m3/mole (2.065E-002 Pa-m3/mole)
VP: 0.00666 mm Hg (source: MPBPVP)
WS: 6.8E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.78 (KowWin est)
Log Kaw used: -6.285 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.065
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5920
Biowin2 (Non-Linear Model) : 0.5729
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2991 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0082 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6664
Biowin6 (MITI Non-Linear Model): 0.6912
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2571
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): 0.841 Pa (0.00631 mm Hg)
Log Koa (Koawin est ): 8.065
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.57E-006
Octanol/air (Koa) model: 2.85E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000129
Mackay model : 0.000285
Octanol/air (Koa) model: 0.00228
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.5673 E-12 cm3/molecule-sec
Half-Life = 0.207 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.489 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000207 (Junge-Pankow, Mackay avg)
0.00228 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 15.37 L/kg (MCI method)
Log Koc: 1.187 (MCI method)
Koc : 25.56 L/kg (Kow method)
Log Koc: 1.408 (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 v3.00):
Log BCF from regression-based method = 0.842 (BCF = 6.947 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8867 days (HL = 0.1298 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.765 (BCF = 5.823)
Log BAF Arnot-Gobas method (upper trophic) = 0.765 (BAF = 5.823)
log Kow used: 1.78 (estimated)
Volatilization from Water:
Henry LC: 1.27E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.799E+004 hours (2416 days)
Half-Life from Model Lake : 6.328E+005 hours (2.636E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.09 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.99 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.279 4.98 1000
Water 29.3 208 1000
Soil 70.3 416 1000
Sediment 0.0675 1.87e+003 0
Persistence Time: 350 hr