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CAS Number: 156324-82-2
SMILES : O=C(OC1CC(C)(CCC1C(C)C)CC(C)O)OC2CC(C)(CC(C)O)CCC2C(C)C
CHEM : D,L-Menthol(+/-)-propylene glycol carbonate
MOL FOR: C27 H50 O5
MOL WT : 454.70
------------------------------ 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) = 8.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 498.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 185.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.36E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.81E-010 (Modified Grain method)
Subcooled liquid VP: 6.52E-011 mm Hg (25 deg C, Mod-Grain method)
: 8.69E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.263e-005
log Kow used: 8.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.029196 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.45E-007 atm-m3/mole (1.47E-002 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: 9.847E-009 atm-m3/mole (9.978E-004 Pa-m3/mole)
VP: 1.36E-012 mm Hg (source: MPBPVP)
WS: 8.26E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.46 (KowWin est)
Log Kaw used: -5.227 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.687
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4807
Biowin2 (Non-Linear Model) : 0.0094
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0901 (months )
Biowin4 (Primary Survey Model) : 3.1437 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1155
Biowin6 (MITI Non-Linear Model): 0.0019
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3771
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): 8.69E-009 Pa (6.52E-011 mm Hg)
Log Koa (Koawin est ): 13.687
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 345
Octanol/air (Koa) model: 11.9
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.0107 E-12 cm3/molecule-sec
Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.516 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.096E+004 L/kg (MCI method)
Log Koc: 4.040 (MCI method)
Koc : 3.568E+004 L/kg (Kow method)
Log Koc: 4.552 (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 v3.00):
Log BCF from regression-based method = 3.408 (BCF = 2557 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0498 days (HL = 11.22 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.868 (BCF = 73.78)
Log BAF Arnot-Gobas method (upper trophic) = 4.075 (BAF = 1.187e+004)
log Kow used: 8.46 (estimated)
Volatilization from Water:
Henry LC: 1.45E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8612 hours (358.8 days)
Half-Life from Model Lake : 9.413E+004 hours (3922 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 0.102 5.03 1000
Water 12.5 1.44e+003 1000
Soil 86.7 2.88e+003 1000
Sediment 0.687 1.3e+004 0
Persistence Time: 1.83e+003 hr