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: 552-22-7
SMILES : O(c(c(cc(c1C)c(c(cc(OI)c2C(C)C)C)c2)C(C)C)c1)I
CHEM : Hypoiodous acid, 2,2 -dimethyl-5,5 -bis(1-methylethyl)[1,1 -biphenyl]
-4,4 -diyl ester
MOL FOR: C20 H24 I2 O2
MOL WT : 550.22
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 8.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 496.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 201.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.56E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 6.08E-008 (Modified Grain method)
Subcooled liquid VP: 3.31E-008 mm Hg (25 deg C, Mod-Grain method)
: 4.41E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.023e-005
log Kow used: 8.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.8307e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
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: 1.632E-005 atm-m3/mole (1.654E+000 Pa-m3/mole)
VP: 4.56E-010 mm Hg (source: MPBPVP)
WS: 2.02E-005 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) : 0.7043
Biowin2 (Non-Linear Model) : 0.0761
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6839 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7798 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.8268
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7702
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): 4.41E-006 Pa (3.31E-008 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.68
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.961
Mackay model : 0.982
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.2242 E-12 cm3/molecule-sec
Half-Life = 0.621 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.452 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.971 (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 : 3.072E+006 L/kg (MCI method)
Log Koc: 6.487 (MCI method)
Koc : 2.198E+007 L/kg (Kow method)
Log Koc: 7.342 (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 = 3.409 (BCF = 2562 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7781 days (HL = 6 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.610 (BCF = 40.77)
Log BAF Arnot-Gobas method (upper trophic) = 3.355 (BAF = 2264)
log Kow used: 8.46 (estimated)
Volatilization from Water:
Henry LC: 1.63E-005 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 86.55 hours (3.606 days)
Half-Life from Model Lake : 1141 hours (47.54 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 0.0425 14.9 1000
Water 1.96 4.32e+003 1000
Soil 59.1 8.64e+003 1000
Sediment 38.9 3.89e+004 0
Persistence Time: 9.19e+003 hr