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CAS Number: 4798-45-2
SMILES : C=CC(O)C(C)C
CHEM : 4-Methyl-1-penten-3-ol
MOL FOR: C6 H12 O1
MOL WT : 100.16
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 123.15 (Adapted Stein & Brown method)
Melting Pt (deg C): -64.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.9 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 787 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.83e+004
log Kow used: 1.54 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 3.06e+004 mg/L (25 deg C)
Exper. Ref: BARTON,AFM (1984)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20328 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.31E-005 atm-m3/mole (1.33E+000 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: 4.249E-005 atm-m3/mole (4.305E+000 Pa-m3/mole)
VP: 5.9 mm Hg (source: MPBPVP)
WS: 1.83E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.54 (KowWin est)
Log Kaw used: -3.271 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.811
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8586
Biowin2 (Non-Linear Model) : 0.9373
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1378 (weeks )
Biowin4 (Primary Survey Model) : 3.8327 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4933
Biowin6 (MITI Non-Linear Model): 0.6372
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2574
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): 721 Pa (5.41 mm Hg)
Log Koa (Koawin est ): 4.811
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.16E-009
Octanol/air (Koa) model: 1.59E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.5E-007
Mackay model : 3.33E-007
Octanol/air (Koa) model: 1.27E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.5125 E-12 cm3/molecule-sec
Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.422 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
2.41E-007 (Junge-Pankow, Mackay avg)
1.27E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.71 L/kg (MCI method)
Log Koc: 0.940 (MCI method)
Koc : 23.2 L/kg (Kow method)
Log Koc: 1.365 (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 = 0.683 (BCF = 4.819 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9779 days (HL = 0.1052 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.568 (BCF = 3.702)
Log BAF Arnot-Gobas method (upper trophic) = 0.568 (BAF = 3.702)
log Kow used: 1.54 (estimated)
Volatilization from Water:
Henry LC: 1.31E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 45.75 hours (1.906 days)
Half-Life from Model Lake : 583 hours (24.29 days)
Removal In Wastewater Treatment:
Total removal: 2.70 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.88 percent
Total to Air: 0.73 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.795 5.27 1000
Water 41 360 1000
Soil 58.2 720 1000
Sediment 0.09 3.24e+003 0
Persistence Time: 347 hr