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CAS Number: 553-12-8
SMILES : O=C(O)CCc(c(nc1cc(Nc(c2C=C)cc(nc(c3C=C)cc(Nc4c5CCC(=O)O)c5C)c3C)c2C)c
4)c1C
CHEM : Protoporphyrin IX
MOL FOR: C34 H36 N4 O4
MOL WT : 564.69
------------------------------ 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) = 7.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 838.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.75E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 7.67E-019 (Modified Grain method)
Subcooled liquid VP: 2.95E-017 mm Hg (25 deg C, Mod-Grain method)
: 3.93E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.366e-005
log Kow used: 7.43 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 169 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.1179e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Pyrazoles/Pyrroles -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.25E-028 atm-m3/mole (4.30E-023 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: 1.806E-016 atm-m3/mole (1.830E-011 Pa-m3/mole)
VP: 5.75E-021 mm Hg (source: MPBPVP)
WS: 2.37E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.43 (KowWin est)
Log Kaw used: -25.760 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 33.190
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3753
Biowin2 (Non-Linear Model) : 0.0053
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1112 (months )
Biowin4 (Primary Survey Model) : 3.3133 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.6976
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6186
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): 3.93E-015 Pa (2.95E-017 mm Hg)
Log Koa (Koawin est ): 33.190
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.63E+008
Octanol/air (Koa) model: 3.8E+020
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 = 258.2049 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.826 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec
Half-Life = 0.273 Days (at 7E11 mol/cm3)
Half-Life = 6.549 Hrs
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 : 2.309E+008 L/kg (MCI method)
Log Koc: 8.363 (MCI method)
Koc : 1.668E+004 L/kg (Kow method)
Log Koc: 4.222 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8482 days (HL = 0.1418 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.990 (BCF = 9.772)
Log BAF Arnot-Gobas method (upper trophic) = 0.997 (BAF = 9.932)
log Kow used: 7.43 (estimated)
Volatilization from Water:
Henry LC: 4.25E-028 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.274E+024 hours (1.364E+023 days)
Half-Life from Model Lake : 3.571E+025 hours (1.488E+024 days)
Removal In Wastewater Treatment:
Total removal: 93.96 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.19 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 8.8e-011 0.863 1000
Water 1.08 1.44e+003 1000
Soil 41.6 2.88e+003 1000
Sediment 57.3 1.3e+004 0
Persistence Time: 6.32e+003 hr