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CAS Number: 765-03-7
SMILES : C(#C)CCCCCCCCCC
CHEM : 1-Dodecyne
MOL FOR: C12 H22
MOL WT : 166.31
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 5.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 212.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 4.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.252 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 33.5 (Mean VP of Antoine & Grain methods)
MP (exp database): -19 deg C
BP (exp database): 215 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4016
log Kow used: 5.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.56212 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.06E-001 atm-m3/mole (2.09E+004 Pa-m3/mole)
Group Method: 3.46E-001 atm-m3/mole (3.50E+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: 1.373E-001 atm-m3/mole (1.391E+004 Pa-m3/mole)
VP: 0.252 mm Hg (source: MPBPVP)
WS: 0.402 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.46 (KowWin est)
Log Kaw used: 0.925 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.535
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7768
Biowin2 (Non-Linear Model) : 0.9235
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1300 (weeks )
Biowin4 (Primary Survey Model) : 3.8769 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6625
Biowin6 (MITI Non-Linear Model): 0.8333
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6727
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.9905
BioHC Half-Life (days) : 9.7834
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 31.2 Pa (0.234 mm Hg)
Log Koa (Koawin est ): 4.535
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.62E-008
Octanol/air (Koa) model: 8.41E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.47E-006
Mackay model : 7.69E-006
Octanol/air (Koa) model: 6.73E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.3563 E-12 cm3/molecule-sec
Half-Life = 0.553 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.631 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
Half-Life = 382.000 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
5.58E-006 (Junge-Pankow, Mackay avg)
6.73E-007 (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 : 5.474E+004 L/kg (Kow method)
Log Koc: 4.738 (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 = 1.897 (BCF = 78.92 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2124 days (HL = 1.631 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.799 (BCF = 630.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.816 (BAF = 655.3)
log Kow used: 5.46 (estimated)
Volatilization from Water:
Henry LC: 0.346 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.318 hours
Half-Life from Model Lake : 122.5 hours (5.105 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.39 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 56.68 percent
Total to Air: 42.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 11.6 13.2 1000
Water 56.4 360 1000
Soil 23.7 720 1000
Sediment 8.25 3.24e+003 0
Persistence Time: 109 hr