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CAS Number: 5522-66-7
SMILES : O=C(OC)CCc(c(nc1cc(Nc(c2C=C)cc(nc(c3C=C)cc(Nc4c5CCC(=O)OC)c5C)c3C)c2C
)c4)c1C
CHEM : 21H,23H-Porphine-2,18-dipropanoic acid, 7,12-diethenyl-3,8,13,17-tetr
amethyl-, dimethyl ester
MOL FOR: C36 H40 N4 O4
MOL WT : 592.74
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 8.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 755.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 331.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.82E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 2.43E-016 (Modified Grain method)
Subcooled liquid VP: 5.45E-015 mm Hg (25 deg C, Mod-Grain method)
: 7.26E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.397e-007
log Kow used: 8.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.5654e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.35E-023 atm-m3/mole (4.41E-018 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: 2.219E-012 atm-m3/mole (2.248E-007 Pa-m3/mole)
VP: 1.82E-018 mm Hg (source: MPBPVP)
WS: 6.4E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.59 (KowWin est)
Log Kaw used: -20.750 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 29.340
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5649
Biowin2 (Non-Linear Model) : 0.7765
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6004 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9596 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4551
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8076
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): 7.27E-013 Pa (5.45E-015 mm Hg)
Log Koa (Koawin est ): 29.340
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.13E+006
Octanol/air (Koa) model: 5.37E+016
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 = 256.5891 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 30.013 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 : 9.023E+007 L/kg (MCI method)
Log Koc: 7.955 (MCI method)
Koc : 3.178E+005 L/kg (Kow method)
Log Koc: 5.502 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.703E-001 L/mol-sec
Kb Half-Life at pH 8: 47.103 days
Kb Half-Life at pH 7: 1.290 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.344 (BCF = 2207 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3554 days (HL = 0.004412 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.014 (BCF = 1.032)
Log BAF Arnot-Gobas method (upper trophic) = 0.014 (BAF = 1.033)
log Kow used: 8.59 (estimated)
Volatilization from Water:
Henry LC: 4.35E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.277E+019 hours (1.365E+018 days)
Half-Life from Model Lake : 3.575E+020 hours (1.489E+019 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 1.82e-008 0.868 1000
Water 0.617 4.32e+003 1000
Soil 53 8.64e+003 1000
Sediment 46.4 3.89e+004 0
Persistence Time: 1.49e+004 hr