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CAS Num: 028219-60-5
SMILES : OCC(=CCC(C(C(=C1)C)(C)C)C1)C
CHEM : 2-Buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
MOL FOR: C13 H22 O1
MOL WT : 194.32
------------------------------ 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) = 4.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 282.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 50.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000238 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0317 (Modified Grain method)
Subcooled liquid VP: 0.000404 mm Hg (25 deg C, Mod-Grain method)
: 0.0538 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 16.29
log Kow used: 4.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 76.689 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 : 3.84E-005 atm-m3/mole (3.89E+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: 3.736E-006 atm-m3/mole (3.785E-001 Pa-m3/mole)
VP: 0.000238 mm Hg (source: MPBPVP)
WS: 16.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.65 (KowWin est)
Log Kaw used: -2.804 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.454
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6298
Biowin2 (Non-Linear Model) : 0.4119
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7176 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5434 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5078
Biowin6 (MITI Non-Linear Model): 0.3589
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1407
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): 0.0539 Pa (0.000404 mm Hg)
Log Koa (Koawin est ): 7.454
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.57E-005
Octanol/air (Koa) model: 6.98E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00201
Mackay model : 0.00444
Octanol/air (Koa) model: 0.000558
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 182.0101 E-12 cm3/molecule-sec
Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.705 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec
Half-Life = 0.023 Days (at 7E11 mol/cm3)
Half-Life = 32.747 Min
Fraction sorbed to airborne particulates (phi):
0.00322 (Junge-Pankow, Mackay avg)
0.000558 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 457.2 L/kg (MCI method)
Log Koc: 2.660 (MCI method)
Koc : 1218 L/kg (Kow method)
Log Koc: 3.086 (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 = 2.733 (BCF = 540.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3680 days (HL = 2.333 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.901 (BCF = 796.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.906 (BAF = 806.1)
log Kow used: 4.65 (estimated)
Volatilization from Water:
Henry LC: 3.84E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 22.68 hours
Half-Life from Model Lake : 364.3 hours (15.18 days)
Removal In Wastewater Treatment:
Total removal: 64.01 percent
Total biodegradation: 0.57 percent
Total sludge adsorption: 62.76 percent
Total to Air: 0.68 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0239 0.394 1000
Water 17.4 900 1000
Soil 82.1 1.8e+003 1000
Sediment 0.44 8.1e+003 0
Persistence Time: 954 hr