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CAS Number: 1180-71-8
SMILES : O1C(=O)CC2OC(C)(C)C3CC(=O)C4(C)C5(O6)C6C(=O)OC(c7cocc7)C5(C)CCC4C23C1
CHEM : Limonin
MOL FOR: C26 H30 O8
MOL WT : 470.52
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 0.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 593.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 256.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.74E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.3E-011 (Modified Grain method)
MP (exp database): 298 deg C
Subcooled liquid VP: 1.08E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.44E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 270.2
log Kow used: 0.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 395.18 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.55E-016 atm-m3/mole (2.59E-011 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.232E-016 atm-m3/mole (2.261E-011 Pa-m3/mole)
VP: 9.74E-014 mm Hg (source: MPBPVP)
WS: 270 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.72 (KowWin est)
Log Kaw used: -13.982 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.702
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.7356
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3394 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8179 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6235
Biowin6 (MITI Non-Linear Model): 0.1010
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.4115
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.44E-008 Pa (1.08E-010 mm Hg)
Log Koa (Koawin est ): 14.702
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 208
Octanol/air (Koa) model: 124
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 151.4420 E-12 cm3/molecule-sec
Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.848 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3059 L/kg (MCI method)
Log Koc: 3.486 (MCI method)
Koc : 16.09 L/kg (Kow method)
Log Koc: 1.207 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.843E-006 L/mol-sec
Ka Half-Life at pH 7: 1.191E+005 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1140 days (HL = 0.007691 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.008 (BCF = 1.019)
Log BAF Arnot-Gobas method (upper trophic) = 0.008 (BAF = 1.019)
log Kow used: 0.72 (estimated)
Volatilization from Water:
Henry LC: 2.55E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.98E+012 hours (2.075E+011 days)
Half-Life from Model Lake : 5.433E+013 hours (2.264E+012 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.07e-005 1.7 1000
Water 4.19 4.32e+003 1000
Soil 94.5 8.64e+003 1000
Sediment 1.28 3.89e+004 0
Persistence Time: 8e+003 hr