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CAS Num: 004675-87-0
SMILES : OCC(=CC)C
CHEM : 2-Buten-1-ol, 2-methyl-
MOL FOR: C5 H10 O1
MOL WT : 86.13
------------------------------ 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) = 1.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 137.75 (Adapted Stein & Brown method)
Melting Pt (deg C): -59.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.67 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 356 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.094e+004
log Kow used: 1.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 75313 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.38E-005 atm-m3/mole (1.39E+000 Pa-m3/mole)
Group Method: 7.22E-006 atm-m3/mole (7.31E-001 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: 7.391E-006 atm-m3/mole (7.489E-001 Pa-m3/mole)
VP: 2.67 mm Hg (source: MPBPVP)
WS: 4.09E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.17 (KowWin est)
Log Kaw used: -3.249 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.419
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8653
Biowin2 (Non-Linear Model) : 0.9480
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1688 (weeks )
Biowin4 (Primary Survey Model) : 3.8529 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6735
Biowin6 (MITI Non-Linear Model): 0.8235
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7622
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): 321 Pa (2.41 mm Hg)
Log Koa (Koawin est ): 4.419
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.34E-009
Octanol/air (Koa) model: 6.44E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.37E-007
Mackay model : 7.47E-007
Octanol/air (Koa) model: 5.15E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 90.5810 E-12 cm3/molecule-sec
Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.417 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):
5.42E-007 (Junge-Pankow, Mackay avg)
5.15E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.568 L/kg (MCI method)
Log Koc: 0.746 (MCI method)
Koc : 14.48 L/kg (Kow method)
Log Koc: 1.161 (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 = 0.441 (BCF = 2.761 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8457 days (HL = 0.1427 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.346 (BCF = 2.22)
Log BAF Arnot-Gobas method (upper trophic) = 0.346 (BAF = 2.22)
log Kow used: 1.17 (estimated)
Volatilization from Water:
Henry LC: 1.38E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 40.32 hours (1.68 days)
Half-Life from Model Lake : 517.7 hours (21.57 days)
Removal In Wastewater Treatment:
Total removal: 2.66 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 0.77 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0896 0.522 1000
Water 43.5 360 1000
Soil 56.4 720 1000
Sediment 0.0898 3.24e+003 0
Persistence Time: 332 hr