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CAS Num: 093981-59-0
SMILES : CCCCCCCC=CCCCCOC
CHEM : 5-Tridecene, 1-methoxy-
MOL FOR: C14 H28 O1
MOL WT : 212.38
------------------------------ 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) = 5.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 266.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.019 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.53 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.4684
log Kow used: 5.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2852 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.27E-002 atm-m3/mole (2.30E+003 Pa-m3/mole)
Group Method: 7.92E-003 atm-m3/mole (8.02E+002 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: 1.134E-002 atm-m3/mole (1.149E+003 Pa-m3/mole)
VP: 0.019 mm Hg (source: MPBPVP)
WS: 0.468 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.75 (KowWin est)
Log Kaw used: -0.032 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.782
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4075
Biowin2 (Non-Linear Model) : 0.1690
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0195 (weeks )
Biowin4 (Primary Survey Model) : 3.8007 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5891
Biowin6 (MITI Non-Linear Model): 0.6633
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2148
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): 2.56 Pa (0.0192 mm Hg)
Log Koa (Koawin est ): 5.782
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.17E-006
Octanol/air (Koa) model: 1.49E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.23E-005
Mackay model : 9.37E-005
Octanol/air (Koa) model: 1.19E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 78.9373 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 86.5373 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.626 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.483 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
6.8E-005 (Junge-Pankow, Mackay avg)
1.19E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3920 L/kg (MCI method)
Log Koc: 3.593 (MCI method)
Koc : 1.035E+004 L/kg (Kow method)
Log Koc: 4.015 (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 = 2.083 (BCF = 121.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6247 days (HL = 4.214 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.172 (BCF = 1485)
Log BAF Arnot-Gobas method (upper trophic) = 3.336 (BAF = 2167)
log Kow used: 5.75 (estimated)
Volatilization from Water:
Henry LC: 0.00792 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.595 hours
Half-Life from Model Lake : 139.6 hours (5.816 days)
Removal In Wastewater Treatment:
Total removal: 92.54 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 83.55 percent
Total to Air: 8.35 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.316 1.28 1000
Water 19.3 360 1000
Soil 78.1 720 1000
Sediment 2.29 3.24e+003 0
Persistence Time: 327 hr