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CAS Number: 950170-99-7
SMILES : CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OP(=O)(O(K))O(K))C)C)C2C1C)C
)C(=O)O(K)
CHEM :
MOL FOR: C30 H46 O6 P1 K3
MOL WT : 650.97
------------------------------ 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) = -1.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.06E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.74E-006 (Modified Grain method)
Subcooled liquid VP: 8.76E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.17E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 536.8
log Kow used: -1.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.069382 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
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: 3.287E-011 atm-m3/mole (3.331E-006 Pa-m3/mole)
VP: 2.06E-008 mm Hg (source: MPBPVP)
WS: 537 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) : -0.3549
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3171 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6918 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1040
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1222
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): 1.17E-005 Pa (8.76E-008 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.257
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.903
Mackay model : 0.954
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 176.7175 E-12 cm3/molecule-sec
Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.726 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.928 (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 : 2.049E+006 L/kg (MCI method)
Log Koc: 6.312 (MCI method)
Koc : 0.5017 L/kg (Kow method)
Log Koc: -0.300 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Phosphorus esters hydrolysis rates available (see Full Output)
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) = 1.9771 days (HL = 94.87 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.205 (BCF = 1603)
Log BAF Arnot-Gobas method (upper trophic) = 6.358 (BAF = 2.282e+006)
log Kow used: 7.84 (estimated)
Volatilization from Water:
Henry LC: 3.29E-011 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 4.545E+007 hours (1.894E+006 days)
Half-Life from Model Lake : 4.958E+008 hours (2.066E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.000312 1.04 1000
Water 0.707 4.32e+003 1000
Soil 53.2 8.64e+003 1000
Sediment 46.1 3.89e+004 0
Persistence Time: 1.42e+004 hr