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CAS Number: 21129-09-9
SMILES : OCC(O)CCCCCCCCCCCC
CHEM : 1,2-TETRADECANEDIOL
MOL FOR: C14 H30 O2
MOL WT : 230.39
------------------------------ 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) = 4.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 340.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 83.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.3E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000173 (Modified Grain method)
Subcooled liquid VP: 4.68E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000624 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.433
log Kow used: 4.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 33.124 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.92E-006 atm-m3/mole (3.97E-001 Pa-m3/mole)
Group Method: 5.87E-009 atm-m3/mole (5.95E-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: 1.148E-007 atm-m3/mole (1.163E-002 Pa-m3/mole)
VP: 1.3E-006 mm Hg (source: MPBPVP)
WS: 3.43 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.62 (KowWin est)
Log Kaw used: -3.795 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.415
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0638
Biowin2 (Non-Linear Model) : 0.9785
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3083 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0433 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8917
Biowin6 (MITI Non-Linear Model): 0.9506
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8503
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000624 Pa (4.68E-006 mm Hg)
Log Koa (Koawin est ): 8.415
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00481
Octanol/air (Koa) model: 6.38E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.148
Mackay model : 0.278
Octanol/air (Koa) model: 0.00508
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.0200 E-12 cm3/molecule-sec
Half-Life = 0.356 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.276 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.213 (Junge-Pankow, Mackay avg)
0.00508 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 108.2 L/kg (MCI method)
Log Koc: 2.034 (MCI method)
Koc : 454.6 L/kg (Kow method)
Log Koc: 2.658 (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 = 1.341 (BCF = 21.93 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4528 days (HL = 0.3525 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.160 (BCF = 144.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.160 (BAF = 144.6)
log Kow used: 4.62 (estimated)
Volatilization from Water:
Henry LC: 3.92E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 228.3 hours (9.511 days)
Half-Life from Model Lake : 2617 hours (109.1 days)
Removal In Wastewater Treatment:
Total removal: 62.21 percent
Total biodegradation: 0.57 percent
Total sludge adsorption: 61.56 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.25 8.55 1000
Water 28.7 208 1000
Soil 69.9 416 1000
Sediment 0.151 1.87e+003 0
Persistence Time: 282 hr