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CAS Number: 26184-88-3
SMILES : O(C(C1)C(O)(C)C)C(C1)(C)C(CC=C2C)CC2
CHEM : 2-Furanmethanol, tetrahydro-.alpha.,.alpha.,5-trimethyl-5-(4-methyl-3
-cyclohexen-1-yl)- (VAN9CI)
MOL FOR: C15 H26 O2
MOL WT : 238.37
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 310.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 87.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.68E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00224 (Modified Grain method)
Subcooled liquid VP: 6.69E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00893 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 21.49
log Kow used: 4.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 418.89 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.19E-008 atm-m3/mole (3.23E-003 Pa-m3/mole)
Group Method: 3.88E-009 atm-m3/mole (3.93E-004 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: 2.452E-007 atm-m3/mole (2.484E-002 Pa-m3/mole)
VP: 1.68E-005 mm Hg (source: MPBPVP)
WS: 21.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.23 (KowWin est)
Log Kaw used: -5.885 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.115
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0812
Biowin2 (Non-Linear Model) : 0.0007
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2395 (months )
Biowin4 (Primary Survey Model) : 3.1872 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2710
Biowin6 (MITI Non-Linear Model): 0.0669
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0026
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): 0.00892 Pa (6.69E-005 mm Hg)
Log Koa (Koawin est ): 10.115
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000336
Octanol/air (Koa) model: 0.0032
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.012
Mackay model : 0.0262
Octanol/air (Koa) model: 0.204
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 141.5463 E-12 cm3/molecule-sec
Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.907 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0191 (Junge-Pankow, Mackay avg)
0.204 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 303.6 L/kg (MCI method)
Log Koc: 2.482 (MCI method)
Koc : 579.2 L/kg (Kow method)
Log Koc: 2.763 (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 = 2.460 (BCF = 288.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1185 days (HL = 1.314 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.625 (BCF = 422.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.626 (BAF = 422.8)
log Kow used: 4.23 (estimated)
Volatilization from Water:
Henry LC: 3.19E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.834E+004 hours (1181 days)
Half-Life from Model Lake : 3.093E+005 hours (1.289E+004 days)
Removal In Wastewater Treatment:
Total removal: 41.52 percent
Total biodegradation: 0.41 percent
Total sludge adsorption: 41.11 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 0.0142 0.473 1000
Water 16.7 1.44e+003 1000
Soil 83 2.88e+003 1000
Sediment 0.309 1.3e+004 0
Persistence Time: 1.52e+003 hr