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CAS Number: 93552-69-3
SMILES : CC1C2CCC(C3(CC=C(C3C2OC1(=O))C)O)(C)O
CHEM :
MOL FOR: C15 H22 O4
MOL WT : 266.34
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 0.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 402.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 152.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.37E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 4.5E-007 (Modified Grain method)
Subcooled liquid VP: 6.66E-008 mm Hg (25 deg C, Mod-Grain method)
: 8.88E-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): 5371
log Kow used: 0.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3151.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.25E-010 atm-m3/mole (6.33E-005 Pa-m3/mole)
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: 2.199E-013 atm-m3/mole (2.228E-008 Pa-m3/mole)
VP: 3.37E-009 mm Hg (source: MPBPVP)
WS: 5.37E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.65 (KowWin est)
Log Kaw used: -7.593 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.243
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4271
Biowin2 (Non-Linear Model) : 0.4650
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3266 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3856 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5151
Biowin6 (MITI Non-Linear Model): 0.1624
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1750
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): 8.88E-006 Pa (6.66E-008 mm Hg)
Log Koa (Koawin est ): 8.243
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.338
Octanol/air (Koa) model: 4.3E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.924
Mackay model : 0.964
Octanol/air (Koa) model: 0.00342
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 107.6427 E-12 cm3/molecule-sec
Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.192 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):
0.944 (Junge-Pankow, Mackay avg)
0.00342 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 17.49 L/kg (MCI method)
Log Koc: 1.243 (MCI method)
Koc : 2.49 L/kg (Kow method)
Log Koc: 0.396 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5576 days (HL = 0.02769 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.056 (BCF = 1.137)
Log BAF Arnot-Gobas method (upper trophic) = 0.056 (BAF = 1.137)
log Kow used: 0.65 (estimated)
Volatilization from Water:
Henry LC: 6.25E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.529E+006 hours (6.37E+004 days)
Half-Life from Model Lake : 1.668E+007 hours (6.949E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.0246 0.504 1000
Water 36 900 1000
Soil 63.9 1.8e+003 1000
Sediment 0.0985 8.1e+003 0
Persistence Time: 818 hr