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CAS Number: 128-62-1
SMILES : COc2ccc1C(OC(=O)c1c2OC)C4N(C)CCc5cc3OCOc3c(OC)c45
CHEM : 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy
-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, [S
MOL FOR: C22 H23 N1 O7
MOL WT : 413.43
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 545.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 233.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.27E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 7.03E-009 (Modified Grain method)
MP (exp database): 176 deg C
Subcooled liquid VP: 1.95E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.59E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 532.4
log Kow used: 1.97 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 300 mg/L (30 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 44 mg/L (20 deg C)
Exper. Ref: STEPHEN,H & STEPHEN,T (1963)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.3741 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Esters
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.92E-017 atm-m3/mole (8.02E-012 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: 5.385E-014 atm-m3/mole (5.456E-009 Pa-m3/mole)
VP: 5.27E-011 mm Hg (source: MPBPVP)
WS: 532 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.97 (KowWin est)
Log Kaw used: -14.490 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.460
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2339
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8055 (months )
Biowin4 (Primary Survey Model) : 3.5093 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7078
Biowin6 (MITI Non-Linear Model): 0.5304
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0771
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): 2.6E-007 Pa (1.95E-009 mm Hg)
Log Koa (Koawin est ): 16.460
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 11.5
Octanol/air (Koa) model: 7.08E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 308.4094 E-12 cm3/molecule-sec
Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.970 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.104E+004 L/kg (MCI method)
Log Koc: 4.909 (MCI method)
Koc : 99 L/kg (Kow method)
Log Koc: 1.996 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.968 (BCF = 9.298 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.8541 days (HL = 0.001399 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.332 (BCF = 2.149)
Log BAF Arnot-Gobas method (upper trophic) = 0.332 (BAF = 2.149)
log Kow used: 1.97 (estimated)
Volatilization from Water:
Henry LC: 7.92E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.503E+013 hours (6.263E+011 days)
Half-Life from Model Lake : 1.64E+014 hours (6.832E+012 days)
Removal In Wastewater Treatment:
Total removal: 2.22 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.12 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 4.08e-008 0.832 1000
Water 4.9 1.44e+003 1000
Soil 66.8 2.88e+003 1000
Sediment 28.3 1.3e+004 0
Persistence Time: 3.93e+003 hr