SMILES : O=C(OCCCC)CCCCCCCCCCC
CHEM : Dodecanoic acid, butyl ester
CAS NUM: 000106-18-3
MOL FOR: C16 H32 O2
MOL WT : 256.43
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 6.76
Log Kow (Exper. database match) = 6.51
Exper. Ref: Krop,HB et al. (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 310.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00136 (Modified Grain method)
MP (exp database): -15.5 deg C
BP (exp database): 306.8 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.06006
log Kow used: 6.51 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.040752 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.97E-003 atm-m3/mole
Group Method: 9.96E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 7.640E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.51 (exp database)
Log Kaw used: -0.545 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.055
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0165
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3694 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2449 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9362
Biowin6 (MITI Non-Linear Model): 0.9605
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5512
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): 0.181 Pa (0.00136 mm Hg)
Log Koa (Koawin est ): 7.055
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.65E-005
Octanol/air (Koa) model: 2.79E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000597
Mackay model : 0.00132
Octanol/air (Koa) model: 0.000223
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.5439 E-12 cm3/molecule-sec
Half-Life = 0.610 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.316 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000959 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 9953
Log Koc: 3.998
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 2.417E-002 L/mol-sec
Kb Half-Life at pH 8: 331.881 days
Kb Half-Life at pH 7: 9.086 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.813 (BCF = 649.7)
log Kow used: 6.51 (expkow database)
Volatilization from Water:
Henry LC: 0.00996 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.82 hours
Half-Life from Model Lake : 153.1 hours (6.38 days)
Removal In Wastewater Treatment:
Total removal: 93.80 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 90.88 percent
Total to Air: 2.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.13 14.6 1000
Water 7.29 208 1000
Soil 35.5 416 1000
Sediment 56.1 1.87e+003 0
Persistence Time: 564 hr