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CAS Number: 115-07-1
SMILES : C(=C)C
CHEM : 1-Propene
MOL FOR: C3 H6
MOL WT : 42.08
------------------------------ 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) = 1.68
Log Kow (Exper. database match) = 1.77
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): -9.84 (Adapted Stein & Brown method)
Melting Pt (deg C): -135.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.04E+003 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 9.39E+005 (Mean VP of Antoine & Grain methods)
MP (exp database): -185 deg C
BP (exp database): -48 deg C
VP (exp database): 8.69E+03 mm Hg (1.16E+006 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1162
log Kow used: 1.77 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 200 mg/L (25 deg C)
Exper. Ref: MCAULIFFE,C (1966)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 717.99 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.53E-001 atm-m3/mole (1.55E+004 Pa-m3/mole)
Group Method: 1.58E-001 atm-m3/mole (1.60E+004 Pa-m3/mole)
Exper Database: 1.96E-01 atm-m3/mole (1.99E+004 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: 3.621E-002 atm-m3/mole (3.669E+003 Pa-m3/mole)
VP: 7.04E+003 mm Hg (source: MPBPVP)
WS: 1.16E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.77 (exp database)
Log Kaw used: 0.904 (exp database)
Log Koa (KOAWIN v1.10 estimate): 0.866
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7275
Biowin2 (Non-Linear Model) : 0.9177
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1062 (weeks )
Biowin4 (Primary Survey Model) : 3.7870 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6059
Biowin6 (MITI Non-Linear Model): 0.8047
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5359
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.3730
BioHC Half-Life (days) : 2.3603
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.16E+006 Pa (8.69E+003 mm Hg)
Log Koa (Koawin est ): 0.866
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.59E-012
Octanol/air (Koa) model: 1.8E-012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.35E-011
Mackay model : 2.07E-010
Octanol/air (Koa) model: 1.44E-010
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.4360 E-12 cm3/molecule-sec
Half-Life = 0.405 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.855 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):
1.5E-010 (Junge-Pankow, Mackay avg)
1.44E-010 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 21.73 L/kg (MCI method)
Log Koc: 1.337 (MCI method)
Koc : 34.34 L/kg (Kow method)
Log Koc: 1.536 (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 = 0.835 (BCF = 6.837 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5593 days (HL = 0.2758 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.806 (BCF = 6.398)
Log BAF Arnot-Gobas method (upper trophic) = 0.806 (BAF = 6.398)
log Kow used: 1.77 (expkow database)
Volatilization from Water:
Henry LC: 0.196 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 0.6639 hours (39.83 min)
Half-Life from Model Lake : 61.64 hours (2.568 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.70 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 0.41 percent
Total to Air: 98.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 10.7 6.97 1000
Water 87.7 360 1000
Soil 1.44 720 1000
Sediment 0.24 3.24e+003 0
Persistence Time: 70.2 hr