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CAS Num: 060047-17-8
SMILES : O(C(C=C)(CC1)C)C1C(O)(C)C
CHEM : 2-Furanmethanol, 5-ethenyltetrahydro-a,a,5-trimethyl-
MOL FOR: C10 H18 O2
MOL WT : 170.25
------------------------------ 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) = 1.99
Log Kow (Exper. database match) = 2.43
Exper. Ref: GRIFFIN,S ET AL. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 218.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 31.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0187 (Modified Grain method)
VP (Pa, 25 deg C) : 2.49 (Modified Grain method)
Subcooled liquid VP: 0.0212 mm Hg (25 deg C, Mod-Grain method)
: 2.82 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1669
log Kow used: 2.43 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15994 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.26E-008 atm-m3/mole (1.27E-003 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.510E-006 atm-m3/mole (2.543E-001 Pa-m3/mole)
VP: 0.0187 mm Hg (source: MPBPVP)
WS: 1.67E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.43 (exp database)
Log Kaw used: -6.288 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.718
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0487
Biowin2 (Non-Linear Model) : 0.0019
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3900 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2855 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4140
Biowin6 (MITI Non-Linear Model): 0.2295
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7495
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): 2.83 Pa (0.0212 mm Hg)
Log Koa (Koawin est ): 8.718
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.06E-006
Octanol/air (Koa) model: 0.000128
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.83E-005
Mackay model : 8.49E-005
Octanol/air (Koa) model: 0.0102
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.8271 E-12 cm3/molecule-sec
Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.921 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
6.16E-005 (Junge-Pankow, Mackay avg)
0.0102 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 16.26 L/kg (MCI method)
Log Koc: 1.211 (MCI method)
Koc : 58.5 L/kg (Kow method)
Log Koc: 1.767 (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 = 1.270 (BCF = 18.63 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6099 days (HL = 0.2455 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.339 (BCF = 21.8)
Log BAF Arnot-Gobas method (upper trophic) = 1.339 (BAF = 21.8)
log Kow used: 2.43 (expkow database)
Volatilization from Water:
Henry LC: 1.26E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.063E+004 hours (2526 days)
Half-Life from Model Lake : 6.615E+005 hours (2.756E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.91 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.81 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 0.0898 3.75 1000
Water 33.9 900 1000
Soil 66 1.8e+003 1000
Sediment 0.0908 8.1e+003 0
Persistence Time: 972 hr