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CAS Number: 10602-36-5
SMILES : CCOC(CC=C)OCC
CHEM : 4,4-diethoxybut-1-ene
MOL FOR: C8 H16 O2
MOL WT : 144.22
------------------------------ 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) = 2.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 151.56 (Adapted Stein & Brown method)
Melting Pt (deg C): -45.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.79 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 639 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1425
log Kow used: 2.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3857 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.55E-004 atm-m3/mole (1.57E+001 Pa-m3/mole)
Group Method: 6.29E-005 atm-m3/mole (6.37E+000 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: 6.379E-004 atm-m3/mole (6.463E+001 Pa-m3/mole)
VP: 4.79 mm Hg (source: MPBPVP)
WS: 1.43E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.05 (KowWin est)
Log Kaw used: -2.198 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.248
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0158
Biowin2 (Non-Linear Model) : 0.0027
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8631 (weeks )
Biowin4 (Primary Survey Model) : 3.6202 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4030
Biowin6 (MITI Non-Linear Model): 0.3685
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1460
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): 587 Pa (4.4 mm Hg)
Log Koa (Koawin est ): 4.248
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.11E-009
Octanol/air (Koa) model: 4.35E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.85E-007
Mackay model : 4.09E-007
Octanol/air (Koa) model: 3.48E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 48.5291 E-12 cm3/molecule-sec
Half-Life = 0.220 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.645 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
2.97E-007 (Junge-Pankow, Mackay avg)
3.48E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 24.15 L/kg (MCI method)
Log Koc: 1.383 (MCI method)
Koc : 75.48 L/kg (Kow method)
Log Koc: 1.878 (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 = 1.020 (BCF = 10.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6550 days (HL = 0.2213 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.025 (BCF = 10.59)
Log BAF Arnot-Gobas method (upper trophic) = 1.025 (BAF = 10.59)
log Kow used: 2.05 (estimated)
Volatilization from Water:
Henry LC: 0.000155 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.762 hours
Half-Life from Model Lake : 163.6 hours (6.815 days)
Removal In Wastewater Treatment:
Total removal: 9.26 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.08 percent
Total to Air: 7.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.22 4.3 1000
Water 36.7 360 1000
Soil 62 720 1000
Sediment 0.104 3.24e+003 0
Persistence Time: 266 hr