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CAS Number: 4798-59-8
SMILES : CCCC(C=CC)O
CHEM : hept-2-en-4-ol
MOL FOR: C7 H14 O1
MOL WT : 114.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 167.31 (Adapted Stein & Brown method)
Melting Pt (deg C): -39.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.506 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 67.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6343
log Kow used: 2.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8585.7 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 : 2.05E-005 atm-m3/mole (2.08E+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: 1.199E-005 atm-m3/mole (1.214E+000 Pa-m3/mole)
VP: 0.506 mm Hg (source: MPBPVP)
WS: 6.34E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.03 (KowWin est)
Log Kaw used: -3.077 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.107
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8519
Biowin2 (Non-Linear Model) : 0.9245
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1068 (weeks )
Biowin4 (Primary Survey Model) : 3.8124 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5949
Biowin6 (MITI Non-Linear Model): 0.7481
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5488
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): 60 Pa (0.45 mm Hg)
Log Koa (Koawin est ): 5.107
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5E-008
Octanol/air (Koa) model: 3.14E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.81E-006
Mackay model : 4E-006
Octanol/air (Koa) model: 2.51E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.7569 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 75.3568 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.894 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.703 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.9E-006 (Junge-Pankow, Mackay avg)
2.51E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 18.49 L/kg (MCI method)
Log Koc: 1.267 (MCI method)
Koc : 43.3 L/kg (Kow method)
Log Koc: 1.637 (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 = 1.004 (BCF = 10.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7238 days (HL = 0.1889 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.992 (BCF = 9.809)
Log BAF Arnot-Gobas method (upper trophic) = 0.992 (BAF = 9.809)
log Kow used: 2.03 (estimated)
Volatilization from Water:
Henry LC: 2.05E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 31.61 hours (1.317 days)
Half-Life from Model Lake : 434.4 hours (18.1 days)
Removal In Wastewater Treatment:
Total removal: 3.37 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.16 percent
Total to Air: 1.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.214 1.36 1000
Water 36.7 360 1000
Soil 63 720 1000
Sediment 0.0956 3.24e+003 0
Persistence Time: 358 hr