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CAS Num: 003054-95-3
SMILES : O(CC)C(OCC)C=C
CHEM : 1-PROPENE, 3,3-DIETHOXY-
MOL FOR: C7 H14 O2
MOL WT : 130.19
------------------------------ 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) = 1.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 129.11 (Adapted Stein & Brown method)
Melting Pt (deg C): -57.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 16.2 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.16E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 123.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4275
log Kow used: 1.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11990 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.17E-004 atm-m3/mole (1.19E+001 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: 6.491E-004 atm-m3/mole (6.577E+001 Pa-m3/mole)
VP: 16.2 mm Hg (source: MPBPVP)
WS: 4.28E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.56 (KowWin est)
Log Kaw used: -2.320 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.880
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0092
Biowin2 (Non-Linear Model) : 0.0033
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8941 (weeks )
Biowin4 (Primary Survey Model) : 3.6404 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3953
Biowin6 (MITI Non-Linear Model): 0.3628
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1720
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): 2.01E+003 Pa (15.1 mm Hg)
Log Koa (Koawin est ): 3.880
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.49E-009
Octanol/air (Koa) model: 1.86E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.38E-008
Mackay model : 1.19E-007
Octanol/air (Koa) model: 1.49E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 45.7472 E-12 cm3/molecule-sec
Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.806 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):
8.65E-008 (Junge-Pankow, Mackay avg)
1.49E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 13.25 L/kg (MCI method)
Log Koc: 1.122 (MCI method)
Koc : 40.44 L/kg (Kow method)
Log Koc: 1.607 (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 = 0.696 (BCF = 4.966 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7942 days (HL = 0.1606 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.612 (BCF = 4.094)
Log BAF Arnot-Gobas method (upper trophic) = 0.612 (BAF = 4.094)
log Kow used: 1.56 (estimated)
Volatilization from Water:
Henry LC: 0.000117 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.874 hours
Half-Life from Model Lake : 170.7 hours (7.111 days)
Removal In Wastewater Treatment:
Total removal: 7.50 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 percent
Total to Air: 5.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.28 4.51 1000
Water 40.7 360 1000
Soil 57.9 720 1000
Sediment 0.0973 3.24e+003 0
Persistence Time: 260 hr