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CAS Number: 40991-94-4
SMILES : C(CC1OC(=O)C)CC1C
CHEM : CYCLOPENTANOL, 2-METHYL-, ACETATE, TRANS-
MOL FOR: C8 H14 O2
MOL WT : 142.20
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 171.40 (Adapted Stein & Brown method)
Melting Pt (deg C): -28.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.46 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 195 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 524.3
log Kow used: 2.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1931 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.19E-004 atm-m3/mole (3.23E+001 Pa-m3/mole)
Group Method: 1.44E-004 atm-m3/mole (1.46E+001 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: 5.210E-004 atm-m3/mole (5.279E+001 Pa-m3/mole)
VP: 1.46 mm Hg (source: MPBPVP)
WS: 524 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.57 (KowWin est)
Log Kaw used: -1.885 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.455
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8540
Biowin2 (Non-Linear Model) : 0.9938
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0251 (weeks )
Biowin4 (Primary Survey Model) : 3.8715 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7177
Biowin6 (MITI Non-Linear Model): 0.7951
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5677
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): 177 Pa (1.33 mm Hg)
Log Koa (Koawin est ): 4.455
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.69E-008
Octanol/air (Koa) model: 7E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.11E-007
Mackay model : 1.35E-006
Octanol/air (Koa) model: 5.6E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.8064 E-12 cm3/molecule-sec
Half-Life = 1.370 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.442 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.82E-007 (Junge-Pankow, Mackay avg)
5.6E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 56.51 L/kg (MCI method)
Log Koc: 1.752 (MCI method)
Koc : 191 L/kg (Kow method)
Log Koc: 2.281 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec
Kb Half-Life at pH 8: 84.020 days
Kb Half-Life at pH 7: 2.300 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.362 (BCF = 23.02 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0684 days (HL = 0.08542 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.245 (BCF = 17.57)
Log BAF Arnot-Gobas method (upper trophic) = 1.245 (BAF = 17.57)
log Kow used: 2.57 (estimated)
Volatilization from Water:
Henry LC: 0.000144 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.065 hours
Half-Life from Model Lake : 166.2 hours (6.923 days)
Removal In Wastewater Treatment:
Total removal: 9.75 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.06 percent
Total to Air: 6.59 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.81 32.9 1000
Water 28.7 360 1000
Soil 66.3 720 1000
Sediment 0.119 3.24e+003 0
Persistence Time: 336 hr