This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 1000027-04-2
SMILES : CCC(C)(C)c1ccc(cc1)OP(Oc2ccc(cc2)C(C)(C)CC)Oc3c(cc(cc3)C(C)(C)CC)C(C)
(C)CC
CHEM :
MOL FOR: C38 H55 O3 P1
MOL WT : 590.83
------------------------------ 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) = 16.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 596.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 257.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.61E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 3.48E-011 (Modified Grain method)
Subcooled liquid VP: 9.08E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.21E-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): 2.561e-012
log Kow used: 16.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.9083e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.47E-005 atm-m3/mole (7.57E+000 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: 7.923E-002 atm-m3/mole (8.028E+003 Pa-m3/mole)
VP: 2.61E-013 mm Hg (source: MPBPVP)
WS: 2.56E-012 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 16.23 (KowWin est)
Log Kaw used: -2.515 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.745
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2695
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.0450 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.3815 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4821
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.4015
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): 1.21E-008 Pa (9.08E-011 mm Hg)
Log Koa (Koawin est ): 18.745
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 248
Octanol/air (Koa) model: 1.36E+006
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 = 22.2256 E-12 cm3/molecule-sec
Half-Life = 0.481 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.775 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1E+010 L/kg (MCI method)
Log Koc: 10.806 (MCI method)
Koc : 1.218E+014 L/kg (Kow method)
Log Koc: 14.086 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 5.4263 days (HL = 2.669e+005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = 0.060 (BAF = 1.149)
log Kow used: 16.23 (estimated)
Volatilization from Water:
Henry LC: 7.47E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 21.53 hours
Half-Life from Model Lake : 438.7 hours (18.28 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 0.0598 11.5 1000
Water 5.32 4.32e+003 1000
Soil 94.6 8.64e+003 1000
Sediment 0.00812 3.89e+004 0
Persistence Time: 5.57e+003 hr