SMILES : C(CCCCCCCC)C
CHEM : Decane
CAS NUM: 000124-18-5
MOL FOR: C10 H22
MOL WT : 142.29
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 5.25
Log Kow (Exper. database match) = 5.01
Exper. Ref: Coates,M et al. (1985)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 164.60 (Adapted Stein & Brown method)
Melting Pt (deg C): -44.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.73 (Mean VP of Antoine & Grain methods)
MP (exp database): -29.7 deg C
BP (exp database): 174.1 deg C
VP (exp database): 1.43E+00 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.252
log Kow used: 5.01 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.052 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.091706 mg/L
Wat Sol (Exper. database match) = 0.05
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.30E+000 atm-m3/mole
Group Method: 6.74E+000 atm-m3/mole
Exper Database: 5.15E+00 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.587E-001 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.01 (exp database)
Log Kaw used: 2.323 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.687
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8967
Biowin2 (Non-Linear Model) : 0.9908
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4814 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1806 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6850
Biowin6 (MITI Non-Linear Model): 0.8691
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2494
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.9377
BioHC Half-Life (days) : 8.6627
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 191 Pa (1.43 mm Hg)
Log Koa (Koawin est ): 2.687
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.57E-008
Octanol/air (Koa) model: 1.19E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.68E-007
Mackay model : 1.26E-006
Octanol/air (Koa) model: 9.55E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.1105 E-12 cm3/molecule-sec
Half-Life = 0.963 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.552 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 9.14E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1724
Log Koc: 3.236
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.158 (BCF = 143.8)
log Kow used: 5.01 (expkow database)
Volatilization from Water:
Henry LC: 5.15 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.486 hours
Half-Life from Model Lake : 113.3 hours (4.721 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.97 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 48.12 percent
Total to Air: 51.70 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 15.7 22.1 1000
Water 41.2 208 1000
Soil 13.2 416 1000
Sediment 29.9 1.87e+003 0
Persistence Time: 116 hr