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CAS Number: 70682-72-3
SMILES : O=C(OCCCCCCCCCCCCCC)c(cccc1)c1
CHEM : 1-Tetradecanol, benzoate
MOL FOR: C21 H34 O2
MOL WT : 318.50
------------------------------ 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) = 8.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 386.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 117.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.14E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000285 (Modified Grain method)
Subcooled liquid VP: 1.74E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00232 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0009267
log Kow used: 8.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00085333 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.38E-003 atm-m3/mole (1.40E+002 Pa-m3/mole)
Group Method: 1.54E-003 atm-m3/mole (1.56E+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: 9.678E-004 atm-m3/mole (9.806E+001 Pa-m3/mole)
VP: 2.14E-006 mm Hg (source: MPBPVP)
WS: 0.000927 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.21 (KowWin est)
Log Kaw used: -1.249 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.459
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0066
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9559 (weeks )
Biowin4 (Primary Survey Model) : 3.8911 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7922
Biowin6 (MITI Non-Linear Model): 0.8787
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6895
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): 0.00232 Pa (1.74E-005 mm Hg)
Log Koa (Koawin est ): 9.459
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00129
Octanol/air (Koa) model: 0.000706
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0446
Mackay model : 0.0938
Octanol/air (Koa) model: 0.0535
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.3281 E-12 cm3/molecule-sec
Half-Life = 0.553 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.641 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0692 (Junge-Pankow, Mackay avg)
0.0535 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.643E+005 L/kg (MCI method)
Log Koc: 5.216 (MCI method)
Koc : 2.516E+005 L/kg (Kow method)
Log Koc: 5.401 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.427E-002 L/mol-sec
Kb Half-Life at pH 8: 1.539 years
Kb Half-Life at pH 7: 15.388 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.933 (BCF = 857.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3043 days (HL = 2.015 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.391 (BCF = 24.59)
Log BAF Arnot-Gobas method (upper trophic) = 2.264 (BAF = 183.6)
log Kow used: 8.21 (estimated)
Volatilization from Water:
Henry LC: 0.00154 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.5 hours
Half-Life from Model Lake : 176.9 hours (7.371 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.09 13.3 1000
Water 19.9 360 1000
Soil 68.7 720 1000
Sediment 10.3 3.24e+003 0
Persistence Time: 514 hr