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CAS Number: 17123-60-3
SMILES : CC(=C)C(CC=C)O
CHEM :
MOL FOR: C7 H12 O1
MOL WT : 112.17
------------------------------ 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) = 2.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 151.48 (Adapted Stein & Brown method)
Melting Pt (deg C): -50.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.24 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 166 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6465
log Kow used: 2.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6707.7 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 : 1.53E-005 atm-m3/mole (1.55E+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: 2.831E-005 atm-m3/mole (2.868E+000 Pa-m3/mole)
VP: 1.24 mm Hg (source: MPBPVP)
WS: 6.47E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.02 (KowWin est)
Log Kaw used: -3.204 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.224
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8529
Biowin2 (Non-Linear Model) : 0.9265
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1113 (weeks )
Biowin4 (Primary Survey Model) : 3.8153 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5697
Biowin6 (MITI Non-Linear Model): 0.6864
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3818
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): 148 Pa (1.11 mm Hg)
Log Koa (Koawin est ): 5.224
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.03E-008
Octanol/air (Koa) model: 4.11E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.32E-007
Mackay model : 1.62E-006
Octanol/air (Koa) model: 3.29E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 87.4765 E-12 cm3/molecule-sec
Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.467 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec
Half-Life = 0.477 Days (at 7E11 mol/cm3)
Half-Life = 11.460 Hrs
Fraction sorbed to airborne particulates (phi):
1.18E-006 (Junge-Pankow, Mackay avg)
3.29E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 15.87 L/kg (MCI method)
Log Koc: 1.201 (MCI method)
Koc : 42.75 L/kg (Kow method)
Log Koc: 1.631 (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 = 1.003 (BCF = 10.06 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6919 days (HL = 0.2033 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.996 (BCF = 9.917)
Log BAF Arnot-Gobas method (upper trophic) = 0.996 (BAF = 9.917)
log Kow used: 2.02 (estimated)
Volatilization from Water:
Henry LC: 1.53E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 41.61 hours (1.734 days)
Half-Life from Model Lake : 542.7 hours (22.61 days)
Removal In Wastewater Treatment:
Total removal: 3.09 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.15 percent
Total to Air: 0.84 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.352 2.34 1000
Water 37.6 360 1000
Soil 62 720 1000
Sediment 0.0938 3.24e+003 0
Persistence Time: 360 hr