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CAS Num: 000098-00-0
SMILES : c1c(CO)occ1
CHEM : 2-Furanmethanol
MOL FOR: C5 H6 O2
MOL WT : 98.10
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.45
Log Kow (Exper. database match) = 0.28
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 170.16 (Adapted Stein & Brown method)
Melting Pt (deg C): -12.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.409 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 54.5 (Mean VP of Antoine & Grain methods)
MP (exp database): -14.6 deg C
BP (exp database): 171 deg C
VP (exp database): 6.09E-01 mm Hg (8.12E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.21e+005
log Kow used: 0.28 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: MCKILLIP,WJ & SHERMAN,E (1978)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.204e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.17E-007 atm-m3/mole (2.20E-002 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 7.86E-08 atm-m3/mole (7.96E-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: 2.389E-007 atm-m3/mole (2.420E-002 Pa-m3/mole)
VP: 0.409 mm Hg (source: MPBPVP)
WS: 2.21E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.28 (exp database)
Log Kaw used: -5.493 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.773
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8596
Biowin2 (Non-Linear Model) : 0.9390
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1423 (weeks )
Biowin4 (Primary Survey Model) : 3.8356 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5504
Biowin6 (MITI Non-Linear Model): 0.7178
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6752
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): 81.2 Pa (0.609 mm Hg)
Log Koa (Koawin est ): 5.773
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.69E-008
Octanol/air (Koa) model: 1.46E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.33E-006
Mackay model : 2.96E-006
Octanol/air (Koa) model: 1.16E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 104.0454 E-12 cm3/molecule-sec
Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.234 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.15E-006 (Junge-Pankow, Mackay avg)
1.16E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 11.77 L/kg (MCI method)
Log Koc: 1.071 (MCI method)
Koc : 4.662 L/kg (Kow method)
Log Koc: 0.669 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6586 days (HL = 0.02195 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.006 (BCF = 0.9873)
Log BAF Arnot-Gobas method (upper trophic) = -0.006 (BAF = 0.9873)
log Kow used: 0.28 (expkow database)
Volatilization from Water:
Henry LC: 7.86E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 7379 hours (307.4 days)
Half-Life from Model Lake : 8.058E+004 hours (3357 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.263 2.47 1000
Water 37.5 360 1000
Soil 62.2 720 1000
Sediment 0.0872 3.24e+003 0
Persistence Time: 406 hr