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CAS Num: 030772-69-1
SMILES : O=C(OCC1C2C(C3CC2CC3)CC1)C
CHEM : 4,7-Methano-1H-indenemethanol, octahydro-, acetate
MOL FOR: C13 H20 O2
MOL WT : 208.30
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 265.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 44.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00808 (Modified Grain method)
VP (Pa, 25 deg C) : 1.08 (Modified Grain method)
Subcooled liquid VP: 0.0121 mm Hg (25 deg C, Mod-Grain method)
: 1.61 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 36.64
log Kow used: 3.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.7407 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.56E-004 atm-m3/mole (2.59E+001 Pa-m3/mole)
Group Method: 1.34E-005 atm-m3/mole (1.36E+000 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: 6.044E-005 atm-m3/mole (6.124E+000 Pa-m3/mole)
VP: 0.00808 mm Hg (source: MPBPVP)
WS: 36.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.55 (KowWin est)
Log Kaw used: -1.980 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.530
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8226
Biowin2 (Non-Linear Model) : 0.9842
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8791 (weeks )
Biowin4 (Primary Survey Model) : 3.7762 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6469
Biowin6 (MITI Non-Linear Model): 0.4857
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5515
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.61 Pa (0.0121 mm Hg)
Log Koa (Koawin est ): 5.530
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.86E-006
Octanol/air (Koa) model: 8.32E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.72E-005
Mackay model : 0.000149
Octanol/air (Koa) model: 6.65E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.3017 E-12 cm3/molecule-sec
Half-Life = 0.748 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.975 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000108 (Junge-Pankow, Mackay avg)
6.65E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1214 L/kg (MCI method)
Log Koc: 3.084 (MCI method)
Koc : 665.5 L/kg (Kow method)
Log Koc: 2.823 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.778E-002 L/mol-sec
Kb Half-Life at pH 8: 118.354 days
Kb Half-Life at pH 7: 3.240 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.011 (BCF = 102.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2785 days (HL = 0.5266 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.145 (BCF = 139.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.145 (BAF = 139.5)
log Kow used: 3.55 (estimated)
Volatilization from Water:
Henry LC: 1.34E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 64.53 hours (2.689 days)
Half-Life from Model Lake : 825 hours (34.38 days)
Removal In Wastewater Treatment:
Total removal: 14.81 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.98 percent
Total to Air: 0.64 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.52 17.9 1000
Water 23.8 360 1000
Soil 73.7 720 1000
Sediment 0.996 3.24e+003 0
Persistence Time: 466 hr