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CAS Number: 926-98-7
SMILES : CC=CC(C=C(C)C)O
CHEM :
MOL FOR: C8 H14 O1
MOL WT : 126.20
------------------------------ 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) = 2.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 188.92 (Adapted Stein & Brown method)
Melting Pt (deg C): -37.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.143 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 19.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2982
log Kow used: 2.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10018 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 : 2.83E-005 atm-m3/mole (2.87E+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: 7.963E-006 atm-m3/mole (8.068E-001 Pa-m3/mole)
VP: 0.143 mm Hg (source: MPBPVP)
WS: 2.98E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.36 (KowWin est)
Log Kaw used: -2.937 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.297
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8462
Biowin2 (Non-Linear Model) : 0.9117
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0803 (weeks )
Biowin4 (Primary Survey Model) : 3.7951 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4670
Biowin6 (MITI Non-Linear Model): 0.4827
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3437
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): 17.1 Pa (0.128 mm Hg)
Log Koa (Koawin est ): 5.297
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.76E-007
Octanol/air (Koa) model: 4.86E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.35E-006
Mackay model : 1.41E-005
Octanol/air (Koa) model: 3.89E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 150.6380 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 158.2380 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.852 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.811 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 56.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 63.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.491 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.437 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.02E-005 (Junge-Pankow, Mackay avg)
3.89E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.35 L/kg (MCI method)
Log Koc: 1.453 (MCI method)
Koc : 65.92 L/kg (Kow method)
Log Koc: 1.819 (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 = 1.223 (BCF = 16.71 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3569 days (HL = 0.4397 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.331 (BCF = 21.44)
Log BAF Arnot-Gobas method (upper trophic) = 1.331 (BAF = 21.44)
log Kow used: 2.36 (estimated)
Volatilization from Water:
Henry LC: 2.83E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 24.39 hours (1.016 days)
Half-Life from Model Lake : 360.2 hours (15.01 days)
Removal In Wastewater Treatment:
Total removal: 4.24 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.63 percent
Total to Air: 1.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0608 0.381 1000
Water 33.9 360 1000
Soil 65.9 720 1000
Sediment 0.102 3.24e+003 0
Persistence Time: 365 hr