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CAS Number: 70892-20-5
SMILES : CCCCCCCCCCCCCCCC(=O)OC
CHEM : Oils, calendula officinalis
MOL FOR: C17 H34 O2
MOL WT : 270.46
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 7.25
Log Kow (Exper. database match) = 7.38
Exper. Ref: KROP,HB ET AL. (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 324.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000475 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0634 (Modified Grain method)
MP (exp database): 30 deg C
BP (exp database): 211.5 @ 30 mm Hg deg C
VP (exp database): 4.70E-05 mm Hg (6.27E-003 Pa) at 25 deg C
Subcooled liquid VP: 5.27E-005 mm Hg (25 deg C, exp database VP )
: 0.00702 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.00905
log Kow used: 7.38 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.012481 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.26E-003 atm-m3/mole (9.38E+002 Pa-m3/mole)
Group Method: 1.47E-002 atm-m3/mole (1.49E+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: 1.868E-002 atm-m3/mole (1.893E+003 Pa-m3/mole)
VP: 0.000475 mm Hg (source: MPBPVP)
WS: 0.00905 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.38 (exp database)
Log Kaw used: -0.422 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.802
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9014
Biowin2 (Non-Linear Model) : 0.9939
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0400 (weeks )
Biowin4 (Primary Survey Model) : 3.9556 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9439
Biowin6 (MITI Non-Linear Model): 0.9614
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8949
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): 0.00703 Pa (5.27E-005 mm Hg)
Log Koa (Koawin est ): 7.802
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000427
Octanol/air (Koa) model: 1.56E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0152
Mackay model : 0.033
Octanol/air (Koa) model: 0.00124
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.8464 E-12 cm3/molecule-sec
Half-Life = 0.568 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.810 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0241 (Junge-Pankow, Mackay avg)
0.00124 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.429E+004 L/kg (MCI method)
Log Koc: 4.155 (MCI method)
Koc : 8.742E+004 L/kg (Kow method)
Log Koc: 4.942 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec
Kb Half-Life at pH 8: 266.000 days
Kb Half-Life at pH 7: 7.283 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.341 (BCF = 2194 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1400 days (HL = 1.38 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.981 (BCF = 95.63)
Log BAF Arnot-Gobas method (upper trophic) = 2.377 (BAF = 238.5)
log Kow used: 7.38 (expkow database)
Volatilization from Water:
Henry LC: 0.0147 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.744 hours
Half-Life from Model Lake : 156.9 hours (6.538 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.80 percent
Total to Air: 0.45 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.96 13.6 1000
Water 20.5 360 1000
Soil 73.5 720 1000
Sediment 3.97 3.24e+003 0
Persistence Time: 399 hr