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CAS Num: 000074-98-6
SMILES : C(C)C
CHEM : Propane
MOL FOR: C3 H8
MOL WT : 44.10
------------------------------ 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) = 1.81
Log Kow (Exper. database match) = 2.36
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): -7.76 (Adapted Stein & Brown method)
Melting Pt (deg C): -133.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.14E+003 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.19E+005 (Mean VP of Antoine & Grain methods)
MP (exp database): -187.6 deg C
BP (exp database): -42.1 deg C
VP (exp database): 7.15E+03 mm Hg (9.53E+005 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 368.9
log Kow used: 2.36 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 62.4 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 163.22 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.30E-001 atm-m3/mole (7.40E+004 Pa-m3/mole)
Group Method: 6.00E-001 atm-m3/mole (6.08E+004 Pa-m3/mole)
Exper Database: 7.07E-01 atm-m3/mole (7.16E+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: 1.195E-001 atm-m3/mole (1.211E+004 Pa-m3/mole)
VP: 6.14E+003 mm Hg (source: MPBPVP)
WS: 369 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.36 (exp database)
Log Kaw used: 1.461 (exp database)
Log Koa (KOAWIN v1.10 estimate): 0.899
Log Koa (experimental database): 0.970
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7266
Biowin2 (Non-Linear Model) : 0.9155
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1017 (weeks )
Biowin4 (Primary Survey Model) : 3.7841 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6312
Biowin6 (MITI Non-Linear Model): 0.8483
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7029
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4728
BioHC Half-Life (days) : 2.9706
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.53E+005 Pa (7.15E+003 mm Hg)
Log Koa (Exp database): 0.970
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.15E-012
Octanol/air (Koa) model: 2.29E-012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.14E-010
Mackay model : 2.52E-010
Octanol/air (Koa) model: 1.83E-010
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.2686 E-12 cm3/molecule-sec
Half-Life = 8.432 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 101.179 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.83E-010 (Junge-Pankow, Mackay avg)
1.83E-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 : 111.6 L/kg (Kow method)
Log Koc: 2.048 (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 = 1.224 (BCF = 16.75 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4104 days (HL = 0.3887 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.324 (BCF = 21.1)
Log BAF Arnot-Gobas method (upper trophic) = 1.324 (BAF = 21.1)
log Kow used: 2.36 (expkow database)
Volatilization from Water:
Henry LC: 0.707 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 0.6782 hours (40.69 min)
Half-Life from Model Lake : 63.08 hours (2.628 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.64 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 0.79 percent
Total to Air: 98.83 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 50.1 223 1000
Water 49.2 360 1000
Soil 0.613 720 1000
Sediment 0.135 3.24e+003 0
Persistence Time: 125 hr