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CAS Number: 55066-45-0
SMILES : OC(C=C)(CCc(cccc1)c1)C
CHEM : 1-Penten-3-ol, 3-methyl-5-phenyl-
MOL FOR: C12 H16 O1
MOL WT : 176.26
------------------------------ 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) = 3.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 262.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00105 (Modified Grain method)
VP (Pa, 25 deg C) : 0.139 (Modified Grain method)
Subcooled liquid VP: 0.00142 mm Hg (25 deg C, Mod-Grain method)
: 0.19 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 291.7
log Kow used: 3.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 277.04 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 : 6.68E-007 atm-m3/mole (6.77E-002 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: 8.348E-007 atm-m3/mole (8.459E-002 Pa-m3/mole)
VP: 0.00105 mm Hg (source: MPBPVP)
WS: 292 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.28 (KowWin est)
Log Kaw used: -4.564 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.844
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6625
Biowin2 (Non-Linear Model) : 0.7611
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5447 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3764 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3092
Biowin6 (MITI Non-Linear Model): 0.2399
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1531
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): 0.189 Pa (0.00142 mm Hg)
Log Koa (Koawin est ): 7.844
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.58E-005
Octanol/air (Koa) model: 1.71E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000572
Mackay model : 0.00127
Octanol/air (Koa) model: 0.00137
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.3162 E-12 cm3/molecule-sec
Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.440 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):
0.000919 (Junge-Pankow, Mackay avg)
0.00137 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 303.5 L/kg (MCI method)
Log Koc: 2.482 (MCI method)
Koc : 212.8 L/kg (Kow method)
Log Koc: 2.328 (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 = 1.833 (BCF = 68.15 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5700 days (HL = 0.2692 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.858 (BCF = 72.14)
Log BAF Arnot-Gobas method (upper trophic) = 1.858 (BAF = 72.14)
log Kow used: 3.28 (estimated)
Volatilization from Water:
Henry LC: 6.68E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1165 hours (48.54 days)
Half-Life from Model Lake : 1.282E+004 hours (534.2 days)
Removal In Wastewater Treatment:
Total removal: 8.95 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.76 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.279 6.59 1000
Water 20 900 1000
Soil 79.4 1.8e+003 1000
Sediment 0.342 8.1e+003 0
Persistence Time: 1.02e+003 hr