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CAS Num: 007289-52-3
SMILES : O(CCCCCCCCCC)C
CHEM : Decane, 1-methoxy-
MOL FOR: C11 H24 O1
MOL WT : 172.31
------------------------------ 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) = 4.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 206.47 (Adapted Stein & Brown method)
Melting Pt (deg C): -15.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.38 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 50.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.832
log Kow used: 4.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19.249 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.10E-002 atm-m3/mole (1.12E+003 Pa-m3/mole)
Group Method: 1.07E-002 atm-m3/mole (1.08E+003 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: 9.755E-003 atm-m3/mole (9.884E+002 Pa-m3/mole)
VP: 0.38 mm Hg (source: MPBPVP)
WS: 8.83 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.49 (KowWin est)
Log Kaw used: -0.347 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.837
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4266
Biowin2 (Non-Linear Model) : 0.2643
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1081 (weeks )
Biowin4 (Primary Survey Model) : 3.8585 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6465
Biowin6 (MITI Non-Linear Model): 0.7939
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3359
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): 46.8 Pa (0.351 mm Hg)
Log Koa (Koawin est ): 4.837
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.41E-008
Octanol/air (Koa) model: 1.69E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.32E-006
Mackay model : 5.13E-006
Octanol/air (Koa) model: 1.35E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.6527 E-12 cm3/molecule-sec
Half-Life = 0.494 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.928 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.72E-006 (Junge-Pankow, Mackay avg)
1.35E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 647.6 L/kg (MCI method)
Log Koc: 2.811 (MCI method)
Koc : 2080 L/kg (Kow method)
Log Koc: 3.318 (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 = 1.253 (BCF = 17.91 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1189 days (HL = 1.315 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.672 (BCF = 469.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.673 (BAF = 471.2)
log Kow used: 4.49 (estimated)
Volatilization from Water:
Henry LC: 0.0107 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.411 hours
Half-Life from Model Lake : 125.5 hours (5.228 days)
Removal In Wastewater Treatment:
Total removal: 87.22 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 39.29 percent
Total to Air: 47.71 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.5 11.9 1000
Water 38 360 1000
Soil 54.6 720 1000
Sediment 0.925 3.24e+003 0
Persistence Time: 164 hr