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CAS Number: 1119-86-4
SMILES : OC(CCCCCCCC)CO
CHEM : decane-1,2-diol
MOL FOR: C10 H22 O2
MOL WT : 174.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 285.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 44.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000124 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0165 (Modified Grain method)
Subcooled liquid VP: 0.000186 mm Hg (25 deg C, Mod-Grain method)
: 0.0249 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 316.6
log Kow used: 2.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3523.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.26E-006 atm-m3/mole (1.28E-001 Pa-m3/mole)
Group Method: 1.47E-009 atm-m3/mole (1.49E-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: 8.982E-008 atm-m3/mole (9.101E-003 Pa-m3/mole)
VP: 0.000124 mm Hg (source: MPBPVP)
WS: 317 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.66 (KowWin est)
Log Kaw used: -4.288 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.948
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0905
Biowin2 (Non-Linear Model) : 0.9902
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4323 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1243 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8610
Biowin6 (MITI Non-Linear Model): 0.9457
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7464
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): 0.0248 Pa (0.000186 mm Hg)
Log Koa (Koawin est ): 6.948
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000121
Octanol/air (Koa) model: 2.18E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00435
Mackay model : 0.00958
Octanol/air (Koa) model: 0.000174
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.3679 E-12 cm3/molecule-sec
Half-Life = 0.439 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.267 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00697 (Junge-Pankow, Mackay avg)
0.000174 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 37.46 L/kg (Kow method)
Log Koc: 1.574 (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 = 1.419 (BCF = 26.26 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0094 days (HL = 0.09786 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.321 (BCF = 20.96)
Log BAF Arnot-Gobas method (upper trophic) = 1.321 (BAF = 20.96)
log Kow used: 2.66 (estimated)
Volatilization from Water:
Henry LC: 1.26E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 614.8 hours (25.62 days)
Half-Life from Model Lake : 6818 hours (284.1 days)
Removal In Wastewater Treatment:
Total removal: 3.71 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.53 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.76 10.5 1000
Water 37.2 208 1000
Soil 61 416 1000
Sediment 0.0783 1.87e+003 0
Persistence Time: 252 hr