This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 000112-40-3
SMILES : C(CCCCCCCCCC)C
CHEM : Dodecane
MOL FOR: C12 H26
MOL WT : 170.34
------------------------------ 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) = 6.23
Log Kow (Exper. database match) = 6.10
Exper. Ref: COATES,M ET AL. (1985)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
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)
VP (Pa, 25 deg C) : 31.5 (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 (1.80E+001 Pa) 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
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.35E+000 atm-m3/mole (9.47E+005 Pa-m3/mole)
Group Method: 1.34E+001 atm-m3/mole (1.36E+006 Pa-m3/mole)
Exper Database: 8.18E+00 atm-m3/mole (8.29E+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: 4.813E-001 atm-m3/mole (4.877E+004 Pa-m3/mole)
VP: 0.236 mm Hg (source: MPBPVP)
WS: 0.11 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.10 (exp database)
Log Kaw used: 2.524 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.576
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 ): 3.576
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.67E-007
Octanol/air (Koa) model: 9.25E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.02E-006
Mackay model : 1.33E-005
Octanol/air (Koa) model: 7.4E-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-Pankow, Mackay avg)
7.4E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4818 L/kg (MCI method)
Log Koc: 3.683 (MCI method)
Koc : 1.967E+005 L/kg (Kow method)
Log Koc: 5.294 (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 = 2.317 (BCF = 207.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7012 days (HL = 5.026 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.777 (BCF = 597.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.859 (BAF = 723.4)
log Kow used: 6.10 (expkow database)
Volatilization from Water:
Henry LC: 8.18 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.332 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 22.4 18.1 1000
Water 69 208 1000
Soil 2.51 416 1000
Sediment 6.15 1.87e+003 0
Persistence Time: 72.1 hr