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CAS Number: 41743-44-6
SMILES : CC1=CCC2(CCC(C2C(C1)OC(=O)c3ccc(cc3)O)(C(C)C)O)C
CHEM :
MOL FOR: C22 H30 O4
MOL WT : 358.48
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 450.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 189.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.14E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.52E-008 (Modified Grain method)
Subcooled liquid VP: 6E-009 mm Hg (25 deg C, Mod-Grain method)
: 8E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.6235
log Kow used: 5.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.685 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.41E-012 atm-m3/mole (1.43E-007 Pa-m3/mole)
Group Method: 3.46E-014 atm-m3/mole (3.50E-009 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.624E-011 atm-m3/mole (8.738E-006 Pa-m3/mole)
VP: 1.14E-010 mm Hg (source: MPBPVP)
WS: 0.624 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.90 (KowWin est)
Log Kaw used: -10.239 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.139
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4990
Biowin2 (Non-Linear Model) : 0.3682
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1793 (months )
Biowin4 (Primary Survey Model) : 3.2923 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2827
Biowin6 (MITI Non-Linear Model): 0.0513
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9203
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): 8E-007 Pa (6E-009 mm Hg)
Log Koa (Koawin est ): 16.139
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.75
Octanol/air (Koa) model: 3.38E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 143.4007 E-12 cm3/molecule-sec
Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.895 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.676E+004 L/kg (MCI method)
Log Koc: 4.224 (MCI method)
Koc : 7557 L/kg (Kow method)
Log Koc: 3.878 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.396E-004 L/mol-sec
Kb Half-Life at pH 8: 157.359 years
Kb Half-Life at pH 7: 1573.591 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.558 (BCF = 3612 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1096 days (HL = 1.287 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.664 (BCF = 461.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.692 (BAF = 492.4)
log Kow used: 5.90 (estimated)
Volatilization from Water:
Henry LC: 3.46E-014 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.204E+010 hours (1.335E+009 days)
Half-Life from Model Lake : 3.495E+011 hours (1.456E+010 days)
Removal In Wastewater Treatment:
Total removal: 91.68 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 90.91 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 2.81e-005 0.471 1000
Water 7.46 1.44e+003 1000
Soil 83.4 2.88e+003 1000
Sediment 9.19 1.3e+004 0
Persistence Time: 3.14e+003 hr