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CAS Number: 5842-53-5
SMILES : OCC(C)(C)C=C(C)C
CHEM : 3-PENTEN-1-OL, 2,2,4-TRIMETHYL-
MOL FOR: C8 H16 O1
MOL WT : 128.22
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 181.08 (Adapted Stein & Brown method)
Melting Pt (deg C): -28.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.227 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 30.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2066
log Kow used: 2.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6756.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.22E-005 atm-m3/mole (3.26E+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: 1.854E-005 atm-m3/mole (1.878E+000 Pa-m3/mole)
VP: 0.227 mm Hg (source: MPBPVP)
WS: 2.07E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.54 (KowWin est)
Log Kaw used: -2.881 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.421
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6613
Biowin2 (Non-Linear Model) : 0.6417
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8637 (weeks )
Biowin4 (Primary Survey Model) : 3.6388 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6167
Biowin6 (MITI Non-Linear Model): 0.6820
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2688
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): 26.9 Pa (0.202 mm Hg)
Log Koa (Koawin est ): 5.421
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.11E-007
Octanol/air (Koa) model: 6.47E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.02E-006
Mackay model : 8.91E-006
Octanol/air (Koa) model: 5.18E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 91.6674 E-12 cm3/molecule-sec
Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.400 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
6.47E-006 (Junge-Pankow, Mackay avg)
5.18E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 22.66 L/kg (MCI method)
Log Koc: 1.355 (MCI method)
Koc : 82.91 L/kg (Kow method)
Log Koc: 1.919 (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 = 1.340 (BCF = 21.87 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3431 days (HL = 0.4538 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.482 (BCF = 30.37)
Log BAF Arnot-Gobas method (upper trophic) = 1.482 (BAF = 30.37)
log Kow used: 2.54 (estimated)
Volatilization from Water:
Henry LC: 3.22E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 21.74 hours
Half-Life from Model Lake : 332.2 hours (13.84 days)
Removal In Wastewater Treatment:
Total removal: 4.88 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.07 percent
Total to Air: 1.71 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.267 1.6 1000
Water 35.4 360 1000
Soil 64.3 720 1000
Sediment 0.0983 3.24e+003 0
Persistence Time: 352 hr