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CAS Num: 056922-80-6
SMILES : O=COCCC=CCC
CHEM : 3-Hexen-1-ol, formate, (E)-
MOL FOR: C7 H12 O2
MOL WT : 128.17
------------------------------ 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) = 2.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 157.17 (Adapted Stein & Brown method)
Melting Pt (deg C): -36.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.87 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 383 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1607
log Kow used: 2.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1867.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.71E-004 atm-m3/mole (8.82E+001 Pa-m3/mole)
Group Method: 2.87E-004 atm-m3/mole (2.91E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.012E-004 atm-m3/mole (3.052E+001 Pa-m3/mole)
VP: 2.87 mm Hg (source: MPBPVP)
WS: 1.61E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.07 (KowWin est)
Log Kaw used: -1.448 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.518
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9691
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3545 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1608 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8356
Biowin6 (MITI Non-Linear Model): 0.9332
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5416
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): 349 Pa (2.62 mm Hg)
Log Koa (Koawin est ): 3.518
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.59E-009
Octanol/air (Koa) model: 8.09E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.1E-007
Mackay model : 6.87E-007
Octanol/air (Koa) model: 6.47E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.4882 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 68.0882 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.122 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.885 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):
4.99E-007 (Junge-Pankow, Mackay avg)
6.47E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 40.18 L/kg (MCI method)
Log Koc: 1.604 (MCI method)
Koc : 101 L/kg (Kow method)
Log Koc: 2.004 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.155E+001 L/mol-sec
Kb Half-Life at pH 8: 16.672 hours
Kb Half-Life at pH 7: 6.947 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.030 (BCF = 10.72 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4417 days (HL = 0.03616 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.770 (BCF = 5.884)
Log BAF Arnot-Gobas method (upper trophic) = 0.770 (BAF = 5.884)
log Kow used: 2.07 (estimated)
Volatilization from Water:
Henry LC: 0.000287 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.465 hours
Half-Life from Model Lake : 132.7 hours (5.53 days)
Removal In Wastewater Treatment:
Total removal: 13.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.02 percent
Total to Air: 11.74 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.583 1.41 1000
Water 34.5 208 1000
Soil 64.8 416 1000
Sediment 0.109 1.87e+003 0
Persistence Time: 182 hr