SMILES : C(CCCCCCCCCC)C
CHEM : Dodecane
CAS NUM: 000112-40-3
MOL FOR: C12 H26
MOL WT : 170.34
------------------------------ 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) = 6.23
Log Kow (Exper. database match) = 6.10
Exper. Ref: Coates,M et al. (1985)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 205.71 (Adapted Stein & Brown method)
Melting Pt (deg C): -20.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.236 (Mean VP of Antoine & Grain methods)
MP (exp database): -9.6 deg C
BP (exp database): 216.3 deg C
VP (exp database): 1.35E-01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1099
log Kow used: 6.10 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.0037 mg/L (25 deg C)
Exper. Ref: KERTES,AS (1989)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0092579 mg/L
Wat Sol (Exper. database match) = 0.00
Exper. Ref: KERTES,AS (1989)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.35E+000 atm-m3/mole
Group Method: 1.34E+001 atm-m3/mole
Exper Database: 8.24E+00 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.813E-001 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.10 (exp database)
Log Kaw used: 2.527 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.573
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8833
Biowin2 (Non-Linear Model) : 0.9863
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4194 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1401 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7004
Biowin6 (MITI Non-Linear Model): 0.8746
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3014
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0705
BioHC Half-Life (days) : 11.7613
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 18 Pa (0.135 mm Hg)
Log Koa (Koawin est ): 3.573
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.67E-007
Octanol/air (Koa) model: 9.18E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.02E-006
Mackay model : 1.33E-005
Octanol/air (Koa) model: 7.35E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.9366 E-12 cm3/molecule-sec
Half-Life = 0.767 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.210 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 9.68E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 5864
Log Koc: 3.768
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 = 2.497 (BCF = 314.1)
log Kow used: 6.10 (expkow database)
Volatilization from Water:
Henry LC: 8.24 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.814 hours
Half-Life from Model Lake : 124 hours (5.165 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.94 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 59.00 percent
Total to Air: 40.76 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.49 18.1 1000
Water 12.2 208 1000
Soil 21.5 416 1000
Sediment 62.8 1.87e+003 0
Persistence Time: 355 hr