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CAS Number: 70220-06-3
SMILES : CCC=CCCOC
CHEM :
MOL FOR: C7 H14 O1
MOL WT : 114.19
------------------------------ 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) = 2.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 127.89 (Adapted Stein & Brown method)
Melting Pt (deg C): -63.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 13.4 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.79E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1126
log Kow used: 2.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3968.6 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.13E-003 atm-m3/mole (3.17E+002 Pa-m3/mole)
Group Method: 7.05E-004 atm-m3/mole (7.15E+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: 1.788E-003 atm-m3/mole (1.812E+002 Pa-m3/mole)
VP: 13.4 mm Hg (source: MPBPVP)
WS: 1.13E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.31 (KowWin est)
Log Kaw used: -0.893 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.203
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4543
Biowin2 (Non-Linear Model) : 0.4505
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2365 (weeks )
Biowin4 (Primary Survey Model) : 3.9423 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5353
Biowin6 (MITI Non-Linear Model): 0.6240
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0329
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): 1.67E+003 Pa (12.5 mm Hg)
Log Koa (Koawin est ): 3.203
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.8E-009
Octanol/air (Koa) model: 3.92E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.5E-008
Mackay model : 1.44E-007
Octanol/air (Koa) model: 3.13E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 68.6077 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 76.2077 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.871 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.684 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):
1.05E-007 (Junge-Pankow, Mackay avg)
3.13E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 58.71 L/kg (MCI method)
Log Koc: 1.769 (MCI method)
Koc : 129.5 L/kg (Kow method)
Log Koc: 2.112 (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 = 1.189 (BCF = 15.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3493 days (HL = 0.4474 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.289 (BCF = 19.45)
Log BAF Arnot-Gobas method (upper trophic) = 1.289 (BAF = 19.45)
log Kow used: 2.31 (estimated)
Volatilization from Water:
Henry LC: 0.000705 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.978 hours
Half-Life from Model Lake : 111.2 hours (4.632 days)
Removal In Wastewater Treatment:
Total removal: 25.17 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 2.13 percent
Total to Air: 22.96 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.664 1.35 1000
Water 37.9 360 1000
Soil 61.3 720 1000
Sediment 0.161 3.24e+003 0
Persistence Time: 193 hr