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CAS Number: 64742-49-0
SMILES : CCCCCCC
CHEM : Naphtha (petroleum), hydrotreated light
MOL FOR: C7 H16
MOL WT : 100.21
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.78
Log Kow (Exper. database match) = 4.66
Exper. Ref: MILLER,MM ET AL. (1985)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 96.16 (Adapted Stein & Brown method)
Melting Pt (deg C): -81.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 45.9 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.12E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -90.6 deg C
BP (exp database): 98.5 deg C
VP (exp database): 4.60E+01 mm Hg (6.13E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.554
log Kow used: 4.66 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3.4 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.6374 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.27E+000 atm-m3/mole (2.30E+005 Pa-m3/mole)
Group Method: 2.39E+000 atm-m3/mole (2.42E+005 Pa-m3/mole)
Exper Database: 2.00E+00 atm-m3/mole (2.03E+005 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: 1.703E+000 atm-m3/mole (1.725E+005 Pa-m3/mole)
VP: 45.9 mm Hg (source: MPBPVP)
WS: 3.55 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.66 (exp database)
Log Kaw used: 1.913 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.747
Log Koa (experimental database): 2.950
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8083
Biowin2 (Non-Linear Model) : 0.9686
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2761 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9722 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6619
Biowin6 (MITI Non-Linear Model): 0.8605
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4892
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7385
BioHC Half-Life (days) : 5.4758
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.13E+003 Pa (46 mm Hg)
Log Koa (Exp database): 2.950
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.89E-010
Octanol/air (Koa) model: 2.19E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.77E-008
Mackay model : 3.91E-008
Octanol/air (Koa) model: 1.75E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.8713 E-12 cm3/molecule-sec
Half-Life = 1.557 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.679 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.84E-008 (Junge-Pankow, Mackay avg)
1.75E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 239.7 L/kg (MCI method)
Log Koc: 2.380 (MCI method)
Koc : 1.107E+004 L/kg (Kow method)
Log Koc: 4.044 (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 = 2.742 (BCF = 551.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2835 days (HL = 1.921 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.834 (BCF = 681.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.837 (BAF = 687.7)
log Kow used: 4.66 (expkow database)
Volatilization from Water:
Henry LC: 2 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.022 hours
Half-Life from Model Lake : 95.09 hours (3.962 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.91 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 38.71 percent
Total to Air: 61.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 34.9 35.9 1000
Water 63.4 208 1000
Soil 1.19 416 1000
Sediment 0.553 1.87e+003 0
Persistence Time: 77 hr