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CAS Number: 75330-75-5
SMILES : CCC(C)C(=O)OC1CC(C)C=C(C12)C=CC(C)C2CCC3OC(=O)CC(O)C3
CHEM : Lovastatin
MOL FOR: C24 H36 O5
MOL WT : 404.55
------------------------------ 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) = 4.74
Log Kow (Exper. database match) = 4.26
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 510.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 197.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.34E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.79E-010 (Modified Grain method)
Subcooled liquid VP: 8.86E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.18E-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): 2.137
log Kow used: 4.26 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.10807 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.12E-010 atm-m3/mole (2.15E-005 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: 3.338E-013 atm-m3/mole (3.382E-008 Pa-m3/mole)
VP: 1.34E-012 mm Hg (source: MPBPVP)
WS: 2.14 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.26 (exp database)
Log Kaw used: -8.062 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.322
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0620
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7456 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8514 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6213
Biowin6 (MITI Non-Linear Model): 0.1090
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6019
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): 1.18E-008 Pa (8.86E-011 mm Hg)
Log Koa (Koawin est ): 12.322
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 254
Octanol/air (Koa) model: 0.515
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.976
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 229.6882 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.559 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec
Half-Life = 0.011 Days (at 7E11 mol/cm3)
Half-Life = 16.502 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.976 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7422 L/kg (MCI method)
Log Koc: 3.870 (MCI method)
Koc : 548 L/kg (Kow method)
Log Koc: 2.739 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.534E-003 L/mol-sec
Kb Half-Life at pH 8: 14.322 years
Kb Half-Life at pH 7: 143.216 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.478 (BCF = 300.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6649 days (HL = 0.2163 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.946 (BCF = 88.25)
Log BAF Arnot-Gobas method (upper trophic) = 1.946 (BAF = 88.25)
log Kow used: 4.26 (expkow database)
Volatilization from Water:
Henry LC: 2.12E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.555E+006 hours (2.314E+005 days)
Half-Life from Model Lake : 6.06E+007 hours (2.525E+006 days)
Removal In Wastewater Treatment:
Total removal: 43.12 percent
Total biodegradation: 0.42 percent
Total sludge adsorption: 42.69 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 0.00924 0.221 1000
Water 16.3 900 1000
Soil 76.7 1.8e+003 1000
Sediment 7 8.1e+003 0
Persistence Time: 1.13e+003 hr