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CAS Number: 479-61-8
SMILES : O=C1c5c3n7c(c5C)C=c6nc(c(c6CC)C)C=C2N([Mg]7)C(=CC4=NC(=C3C1C(=O)OC)C(
C4(C))(CCC(=O)OCC=C(CCCC(CCCC(CCCC(C)C)C)C)C))C(=C2C=C)C
CHEM : CHLOROPHYLL A
MOL FOR: C55 H73 N4 O5 Mg1
MOL WT : 894.52
------------------------------ 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) = 16.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 931.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.45E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 1.93E-021 (Modified Grain method)
Subcooled liquid VP: 7.43E-020 mm Hg (25 deg C, Mod-Grain method)
: 9.9E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.226e-016
log Kow used: 16.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.9452e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
SHOULD NOT BE PROFILED
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 2.252E+000 atm-m3/mole (2.282E+005 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 5.23E-016 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8409
Biowin2 (Non-Linear Model) : 0.4363
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2558 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7873 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.6072
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2690
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): 9.91E-018 Pa (7.43E-020 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.03E+011
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 557.2473 E-12 cm3/molecule-sec
Ozone Reaction:
OVERALL Ozone Rate Constant = 195.255005 E-17 cm3/molecule-sec
Half-Life = 0.006 Days (at 7E11 mol/cm3)
Half-Life = 8.452 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1E+010 L/kg (MCI method)
Log Koc: 12.658 (MCI method)
Koc : 1.893E+010 L/kg (Kow method)
Log Koc: 10.277 (Kow method)
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) = 3.2772 days (HL = 1893 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.028 (BAF = 0.9383)
log Kow used: 16.87 (estimated)
Volatilization from Water:
Henry LC: 3.27E-008 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 5.362E+004 hours (2234 days)
Half-Life from Model Lake : 5.852E+005 hours (2.438E+004 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.00116 0.108 1000
Water 6.46 4.32e+003 1000
Soil 93.5 8.64e+003 1000
Sediment 0.00226 3.89e+004 0
Persistence Time: 4.46e+003 hr